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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (31) Show 31 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-12 18:44:06 UTC

Update Date

2021-09-14 15:38:59 UTC

HMDB ID

HMDB0003335

Secondary Accession Numbers

HMDB03335

Metabolite Identification

Common Name

IDP

Description

IDP, also known as riboxin or 5'-IDP, belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. An inosine nucleotide containing a pyrophosphate group esterified to C5 of the sugar moiety. IDP is a moderately basic compound (based on its pKa). IDP exists in all living species, ranging from bacteria to humans. Within humans, IDP participates in a number of enzymatic reactions. In particular, IDP can be converted into inosinic acid; which is catalyzed by the enzyme ectonucleoside triphosphate diphosphohydrolase 8. In addition, IDP can be converted into inosine triphosphate; which is mediated by the enzyme nucleoside diphosphate kinase 6. In humans, IDP is involved in the metabolic disorder called the gout or kelley-seegmiller syndrome pathway.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231219412D          

 27 29  0  0  1  0            999 V2000
   26.6615  -10.0907    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9610   -8.6935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4078   -9.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9151  -10.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4465   -9.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5141   -8.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3489   -8.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0649  -13.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0680  -12.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1294  -12.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8764  -10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5731   -9.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -16.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -14.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -14.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1473  -15.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -15.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3620  -11.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6132  -13.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6155  -12.2730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3983  -13.3543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3998  -12.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5763  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -15.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5763  -15.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1473  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8384  -15.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  2  0  0  0  0
  4 18  1  0  0  0  0
 21  8  1  1  0  0  0
 22  9  1  1  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 24  2  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  2  0  0  0  0
 17 25  1  0  0  0  0
 17 27  2  0  0  0  0
 20 18  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0003335
     RDKit          3D
IDP
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.0368    1.4313   -0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814    0.8010   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    0.1500   -2.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.5427   -2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -0.5605   -1.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984    0.0752   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    0.7730   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    1.3253    1.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.9609    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.2046    0.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -0.4309    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.1591   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6675    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4642   -0.2087   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    0.3318    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.6267    0.2690 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7825   -1.9257    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    0.1593    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -0.9036   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.1723   -1.8813 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8082    1.5600   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.2482   -3.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    0.2109   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.7309    1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4976    1.9515    2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.4360    1.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5681   -0.4360    3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.0487   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077   -1.1026   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.2380    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -1.4919    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.6952   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -0.4007   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.1720    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.1379    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -0.4052   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827   -0.2206   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.5719    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.4920    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.3522    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.0143    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  6
 14 33  1  0
 14 34  1  0
 18 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  1
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END


  Mrv0541 02231219412D          

 27 29  0  0  1  0            999 V2000
   26.6615  -10.0907    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9610   -8.6935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4078   -9.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9151  -10.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4465   -9.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5141   -8.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3489   -8.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0649  -13.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0680  -12.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1294  -12.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8764  -10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5731   -9.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -16.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -14.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -14.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1473  -15.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -15.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3620  -11.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6132  -13.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6155  -12.2730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3983  -13.3543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3998  -12.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5763  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -15.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5763  -15.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1473  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8384  -15.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  2  0  0  0  0
  4 18  1  0  0  0  0
 21  8  1  1  0  0  0
 22  9  1  1  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 24  2  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  2  0  0  0  0
 17 25  1  0  0  0  0
 17 27  2  0  0  0  0
 20 18  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003335

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)OC([C@@H]1O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1

> <INCHI_KEY>
JPXZQMKKFWMMGK-VTHZCTBJSA-N

> <FORMULA>
C10H14N4O11P2

> <MOLECULAR_WEIGHT>
428.1859

> <EXACT_MASS>
428.013430334

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7480237727735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-3.588285764237081

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3209774826690954

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.654971809008338

> <JCHEM_PKA_STRONGEST_BASIC>
1.7269501042007134

> <JCHEM_POLAR_SURFACE_AREA>
222.26

> <JCHEM_REFRACTIVITY>
82.6442

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003335
     RDKit          3D
IDP
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.0368    1.4313   -0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814    0.8010   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    0.1500   -2.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.5427   -2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -0.5605   -1.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984    0.0752   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    0.7730   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    1.3253    1.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.9609    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.2046    0.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -0.4309    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.1591   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6675    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4642   -0.2087   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    0.3318    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.6267    0.2690 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7825   -1.9257    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    0.1593    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -0.9036   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.1723   -1.8813 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8082    1.5600   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.2482   -3.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    0.2109   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.7309    1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4976    1.9515    2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.4360    1.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5681   -0.4360    3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.0487   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077   -1.1026   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.2380    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -1.4919    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.6952   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -0.4007   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.1720    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.1379    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -0.4052   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827   -0.2206   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.5719    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.4920    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.3522    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.0143    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  6
 14 33  1  0
 14 34  1  0
 18 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  1
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      49.768 -18.836   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      50.327 -16.228   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      49.295 -17.371   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      50.242 -20.301   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      51.233 -18.363   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      51.360 -15.085   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      49.185 -15.195   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      52.388 -25.835   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      52.394 -22.485   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      48.775 -24.154   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      48.303 -19.309   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      51.470 -17.260   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      46.409 -31.185   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      49.200 -26.865   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      46.409 -26.565   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      45.075 -28.875   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      49.200 -29.344   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      49.209 -21.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.678 -25.401   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.682 -22.910   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      51.143 -24.928   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.146 -23.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.742 -27.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.409 -29.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      47.742 -28.875   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.075 -27.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.098 -28.105   0.000  0.00  0.00           C+0
CONECT    1    3    4    5   11                                             
CONECT    2    3    6    7   12                                             
CONECT    3    1    2                                                       
CONECT    4    1   18                                                       
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8   21                                                            
CONECT    9   22                                                            
CONECT   10   19   20                                                       
CONECT   11    1                                                            
CONECT   12    2                                                            
CONECT   13   24                                                            
CONECT   14   19   23   27                                                  
CONECT   15   23   26                                                       
CONECT   16   24   26                                                       
CONECT   17   25   27                                                       
CONECT   18    4   20                                                       
CONECT   19   10   14   21                                                  
CONECT   20   10   18   22                                                  
CONECT   21    8   19   22                                                  
CONECT   22    9   20   21                                                  
CONECT   23   14   15   25                                                  
CONECT   24   13   16   25                                                  
CONECT   25   17   23   24                                                  
CONECT   26   15   16                                                       
CONECT   27   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0003335
HETATM    1  O1  UNL     1      -7.037   1.431  -0.705  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.981   0.801  -0.950  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.888   0.150  -2.119  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.760  -0.543  -2.418  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.753  -0.561  -1.527  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.798   0.075  -0.342  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.932   0.773  -0.039  1.00  0.00           C  
HETATM    8  N3  UNL     1      -4.769   1.325   1.176  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.546   0.961   1.598  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.934   0.205   0.702  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.644  -0.431   0.663  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.886   0.159  -0.317  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.256   0.668   0.229  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.464  -0.209  -0.026  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.617   0.332   0.540  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.967  -0.627   0.269  1.00  0.00           P  
HETATM   17  O4  UNL     1       3.783  -1.926   1.028  1.00  0.00           O  
HETATM   18  O5  UNL     1       5.295   0.159   0.994  1.00  0.00           O  
HETATM   19  O6  UNL     1       4.250  -0.904  -1.374  1.00  0.00           O  
HETATM   20  P2  UNL     1       5.451   0.172  -1.881  1.00  0.00           P  
HETATM   21  O7  UNL     1       4.808   1.560  -1.919  1.00  0.00           O  
HETATM   22  O8  UNL     1       6.062  -0.248  -3.408  1.00  0.00           O  
HETATM   23  O9  UNL     1       6.658   0.211  -0.709  1.00  0.00           O  
HETATM   24  C9  UNL     1       0.062   0.731   1.732  1.00  0.00           C  
HETATM   25  O10 UNL     1      -0.498   1.952   2.030  1.00  0.00           O  
HETATM   26  C10 UNL     1      -0.878  -0.436   1.911  1.00  0.00           C  
HETATM   27  O11 UNL     1      -1.568  -0.436   3.084  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.736  -1.049  -3.371  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.908  -1.103  -1.794  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.099   1.238   2.544  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.829  -1.492   0.346  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.458   1.695  -0.187  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.621  -0.401  -1.105  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.283  -1.172   0.514  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.146   1.138   0.817  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.033  -0.405  -3.284  1.00  0.00           H  
HETATM   37  H10 UNL     1       7.483  -0.221  -1.096  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.025   0.572   2.264  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.715   2.492   1.211  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.215  -1.352   1.914  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.348  -1.014   3.003  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    4
CONECT    4    5   28
CONECT    5    6   29
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   30
CONECT   10   11
CONECT   11   12   26   31
CONECT   12   13
CONECT   13   14   24   32
CONECT   14   15   33   34
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   35
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   36
CONECT   23   37
CONECT   24   25   26   38
CONECT   25   39
CONECT   26   27   40
CONECT   27   41
END

HMDB0003335
     RDKit          3D
IDP
 41 43  0  0  0  0  0  0  0  0999 V2000
   -7.0368    1.4313   -0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814    0.8010   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8881    0.1500   -2.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.5427   -2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -0.5605   -1.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984    0.0752   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316    0.7730   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    1.3253    1.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.9609    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.2046    0.7023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -0.4309    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.1591   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6675    0.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4642   -0.2087   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    0.3318    0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.6267    0.2690 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7825   -1.9257    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952    0.1593    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -0.9036   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.1723   -1.8813 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8082    1.5600   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -0.2482   -3.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    0.2109   -0.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.7309    1.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4976    1.9515    2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.4360    1.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5681   -0.4360    3.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.0487   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077   -1.1026   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.2380    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -1.4919    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    1.6952   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -0.4007   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.1720    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.1379    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -0.4052   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4827   -0.2206   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    0.5719    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.4920    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152   -1.3522    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.0143    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  6
 14 33  1  0
 14 34  1  0
 18 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  1
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5'-IDP	HMDB
Inosine 5'-(trihydrogen diphosphate)	HMDB
Inosine 5'-(trihydrogen pyrophosphate)	HMDB
Inosine 5'-diphosphate	HMDB
Inosine 5'-pyrophosphate	HMDB
Inosine diphosphate	HMDB
Inosine pyrophosphate	HMDB
Riboxin	HMDB
Riboxine	HMDB
Diphosphate, inosine	HMDB
Pyrophosphate, inosine	HMDB

Chemical Formula

C₁₀H₁₄N₄O₁₁P₂

Average Molecular Weight

428.1859

Monoisotopic Molecular Weight

428.013430334

IUPAC Name

[({[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

Traditional Name

{[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

CAS Registry Number

86-04-4

SMILES

O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)OC([C@@H]1O)N1C=NC2=C1NC=NC2=O

InChI Identifier

InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1

InChI Key

JPXZQMKKFWMMGK-VTHZCTBJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Monoalkyl phosphate
Pyrimidone
Pyrimidine
Alkyl phosphate
Phosphoric acid ester
Monosaccharide
Organic phosphoric acid derivative
N-substituted imidazole
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	176.133	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000133
[M+H]+	Not Available	186.018	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000133

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.26 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-3.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	1.73	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	222.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.64 m³·mol⁻¹	ChemAxon
Polarizability	33.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.558	31661259
DarkChem	[M-H]-	181.535	31661259
DeepCCS	[M+H]+	152.432	30932474
DeepCCS	[M-H]-	150.033	30932474
DeepCCS	[M-2H]-	184.02	30932474
DeepCCS	[M+Na]+	159.351	30932474
AllCCS	[M+H]+	187.2	32859911
AllCCS	[M+H-H2O]+	184.9	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	179.2	32859911
AllCCS	[M+HCOO]-	179.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
IDP	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)OC([C@@H]1O)N1C=NC2=C1NC=NC2=O	4365.1	Standard polar	33892256
IDP	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)OC([C@@H]1O)N1C=NC2=C1NC=NC2=O	2342.3	Standard non polar	33892256
IDP	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)OC([C@@H]1O)N1C=NC2=C1NC=NC2=O	3960.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
IDP,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3411.4	Semi standard non polar	33892256
IDP,1TMS,isomer #2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O	3402.1	Semi standard non polar	33892256
IDP,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	3467.8	Semi standard non polar	33892256
IDP,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O	3448.6	Semi standard non polar	33892256
IDP,1TMS,isomer #5	C[Si](C)(C)N1C=NC(=O)C2=C1N(C1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C=N2	3504.7	Semi standard non polar	33892256
IDP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3298.7	Semi standard non polar	33892256
IDP,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O	3385.9	Semi standard non polar	33892256
IDP,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	3481.6	Semi standard non polar	33892256
IDP,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3353.5	Semi standard non polar	33892256
IDP,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3342.0	Semi standard non polar	33892256
IDP,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3412.9	Semi standard non polar	33892256
IDP,2TMS,isomer #5	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O	3341.5	Semi standard non polar	33892256
IDP,2TMS,isomer #6	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3332.6	Semi standard non polar	33892256
IDP,2TMS,isomer #7	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O	3414.1	Semi standard non polar	33892256
IDP,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3382.2	Semi standard non polar	33892256
IDP,2TMS,isomer #9	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	3491.4	Semi standard non polar	33892256
IDP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3266.2	Semi standard non polar	33892256
IDP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3551.7	Standard non polar	33892256
IDP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	5063.4	Standard polar	33892256
IDP,3TMS,isomer #10	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3298.9	Semi standard non polar	33892256
IDP,3TMS,isomer #10	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3632.6	Standard non polar	33892256
IDP,3TMS,isomer #10	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	4960.6	Standard polar	33892256
IDP,3TMS,isomer #11	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3402.4	Semi standard non polar	33892256
IDP,3TMS,isomer #11	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3659.2	Standard non polar	33892256
IDP,3TMS,isomer #11	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	5273.0	Standard polar	33892256
IDP,3TMS,isomer #12	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3348.7	Semi standard non polar	33892256
IDP,3TMS,isomer #12	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3698.4	Standard non polar	33892256
IDP,3TMS,isomer #12	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4687.1	Standard polar	33892256
IDP,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3470.0	Semi standard non polar	33892256
IDP,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3730.7	Standard non polar	33892256
IDP,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	5016.0	Standard polar	33892256
IDP,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	3474.6	Semi standard non polar	33892256
IDP,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	3719.3	Standard non polar	33892256
IDP,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	5039.6	Standard polar	33892256
IDP,3TMS,isomer #2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3265.7	Semi standard non polar	33892256
IDP,3TMS,isomer #2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3548.2	Standard non polar	33892256
IDP,3TMS,isomer #2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5127.9	Standard polar	33892256
IDP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3362.6	Semi standard non polar	33892256
IDP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3556.8	Standard non polar	33892256
IDP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	5405.9	Standard polar	33892256
IDP,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3304.2	Semi standard non polar	33892256
IDP,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3642.1	Standard non polar	33892256
IDP,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	4859.2	Standard polar	33892256
IDP,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3396.2	Semi standard non polar	33892256
IDP,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3657.7	Standard non polar	33892256
IDP,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	5146.3	Standard polar	33892256
IDP,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3304.0	Semi standard non polar	33892256
IDP,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3627.3	Standard non polar	33892256
IDP,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	4883.0	Standard polar	33892256
IDP,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3398.4	Semi standard non polar	33892256
IDP,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3658.8	Standard non polar	33892256
IDP,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	5204.3	Standard polar	33892256
IDP,3TMS,isomer #8	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3297.6	Semi standard non polar	33892256
IDP,3TMS,isomer #8	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3647.7	Standard non polar	33892256
IDP,3TMS,isomer #8	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	4942.6	Standard polar	33892256
IDP,3TMS,isomer #9	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O	3400.6	Semi standard non polar	33892256
IDP,3TMS,isomer #9	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O	3661.0	Standard non polar	33892256
IDP,3TMS,isomer #9	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O	5226.8	Standard polar	33892256
IDP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3276.8	Semi standard non polar	33892256
IDP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3528.0	Standard non polar	33892256
IDP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4607.8	Standard polar	33892256
IDP,4TMS,isomer #10	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3428.8	Semi standard non polar	33892256
IDP,4TMS,isomer #10	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3595.5	Standard non polar	33892256
IDP,4TMS,isomer #10	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	4790.2	Standard polar	33892256
IDP,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3481.1	Semi standard non polar	33892256
IDP,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3673.4	Standard non polar	33892256
IDP,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4550.2	Standard polar	33892256
IDP,4TMS,isomer #2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3381.1	Semi standard non polar	33892256
IDP,4TMS,isomer #2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3523.3	Standard non polar	33892256
IDP,4TMS,isomer #2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C	4884.2	Standard polar	33892256
IDP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3274.7	Semi standard non polar	33892256
IDP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3510.5	Standard non polar	33892256
IDP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4608.5	Standard polar	33892256
IDP,4TMS,isomer #4	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3395.4	Semi standard non polar	33892256
IDP,4TMS,isomer #4	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3519.3	Standard non polar	33892256
IDP,4TMS,isomer #4	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4948.3	Standard polar	33892256
IDP,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3300.5	Semi standard non polar	33892256
IDP,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3600.9	Standard non polar	33892256
IDP,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	4369.8	Standard polar	33892256
IDP,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3421.8	Semi standard non polar	33892256
IDP,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3603.8	Standard non polar	33892256
IDP,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	4708.6	Standard polar	33892256
IDP,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3420.7	Semi standard non polar	33892256
IDP,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3584.8	Standard non polar	33892256
IDP,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	4718.4	Standard polar	33892256
IDP,4TMS,isomer #8	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3298.8	Semi standard non polar	33892256
IDP,4TMS,isomer #8	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3612.3	Standard non polar	33892256
IDP,4TMS,isomer #8	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	4457.1	Standard polar	33892256
IDP,4TMS,isomer #9	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3429.9	Semi standard non polar	33892256
IDP,4TMS,isomer #9	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3612.9	Standard non polar	33892256
IDP,4TMS,isomer #9	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O	4786.0	Standard polar	33892256
IDP,5TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3304.3	Semi standard non polar	33892256
IDP,5TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3464.2	Standard non polar	33892256
IDP,5TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4161.5	Standard polar	33892256
IDP,5TMS,isomer #2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3412.8	Semi standard non polar	33892256
IDP,5TMS,isomer #2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3468.8	Standard non polar	33892256
IDP,5TMS,isomer #2	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4478.6	Standard polar	33892256
IDP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3412.3	Semi standard non polar	33892256
IDP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3455.2	Standard non polar	33892256
IDP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4473.1	Standard polar	33892256
IDP,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3438.3	Semi standard non polar	33892256
IDP,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	3521.8	Standard non polar	33892256
IDP,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)[C@@H]1O	4258.3	Standard polar	33892256
IDP,5TMS,isomer #5	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3444.9	Semi standard non polar	33892256
IDP,5TMS,isomer #5	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3538.2	Standard non polar	33892256
IDP,5TMS,isomer #5	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	4335.5	Standard polar	33892256
IDP,6TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3448.5	Semi standard non polar	33892256
IDP,6TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3394.5	Standard non polar	33892256
IDP,6TMS,isomer #1	C[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4075.2	Standard polar	33892256
IDP,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3647.5	Semi standard non polar	33892256
IDP,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O	3644.7	Semi standard non polar	33892256
IDP,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	3687.6	Semi standard non polar	33892256
IDP,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O	3675.5	Semi standard non polar	33892256
IDP,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C=NC(=O)C2=C1N(C1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C=N2	3756.6	Semi standard non polar	33892256
IDP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3707.1	Semi standard non polar	33892256
IDP,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O	3780.0	Semi standard non polar	33892256
IDP,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	3928.6	Semi standard non polar	33892256
IDP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3755.0	Semi standard non polar	33892256
IDP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3738.4	Semi standard non polar	33892256
IDP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	3888.5	Semi standard non polar	33892256
IDP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@H]1O	3754.3	Semi standard non polar	33892256
IDP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	3740.5	Semi standard non polar	33892256
IDP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O	3887.1	Semi standard non polar	33892256
IDP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3772.4	Semi standard non polar	33892256
IDP,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O)O	3934.7	Semi standard non polar	33892256
IDP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3852.8	Semi standard non polar	33892256
IDP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4050.8	Standard non polar	33892256
IDP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	5175.2	Standard polar	33892256
IDP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	3879.3	Semi standard non polar	33892256
IDP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4116.4	Standard non polar	33892256
IDP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	5091.2	Standard polar	33892256
IDP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4030.1	Semi standard non polar	33892256
IDP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4145.8	Standard non polar	33892256
IDP,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	5352.2	Standard polar	33892256
IDP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3907.0	Semi standard non polar	33892256
IDP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4152.1	Standard non polar	33892256
IDP,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2[NH]C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4859.3	Standard polar	33892256
IDP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4051.4	Semi standard non polar	33892256
IDP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4190.6	Standard non polar	33892256
IDP,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	5135.6	Standard polar	33892256
IDP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	4060.5	Semi standard non polar	33892256
IDP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	4163.2	Standard non polar	33892256
IDP,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O	5160.0	Standard polar	33892256
IDP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3838.7	Semi standard non polar	33892256
IDP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4058.4	Standard non polar	33892256
IDP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5233.3	Standard polar	33892256
IDP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3990.4	Semi standard non polar	33892256
IDP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4057.9	Standard non polar	33892256
IDP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	5440.5	Standard polar	33892256
IDP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3872.5	Semi standard non polar	33892256
IDP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	4138.9	Standard non polar	33892256
IDP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	4993.2	Standard polar	33892256
IDP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	4023.6	Semi standard non polar	33892256
IDP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	4137.4	Standard non polar	33892256
IDP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	5242.3	Standard polar	33892256
IDP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	3876.5	Semi standard non polar	33892256
IDP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	4103.4	Standard non polar	33892256
IDP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	5023.5	Standard polar	33892256
IDP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	4021.9	Semi standard non polar	33892256
IDP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	4139.9	Standard non polar	33892256
IDP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	5296.1	Standard polar	33892256
IDP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	3874.2	Semi standard non polar	33892256
IDP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4153.8	Standard non polar	33892256
IDP,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	5070.6	Standard polar	33892256
IDP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@H]1O	4030.1	Semi standard non polar	33892256
IDP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@H]1O	4143.4	Standard non polar	33892256
IDP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@H]1O	5309.0	Standard polar	33892256
IDP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4023.7	Semi standard non polar	33892256
IDP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4097.4	Standard non polar	33892256
IDP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4751.2	Standard polar	33892256
IDP,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4159.1	Semi standard non polar	33892256
IDP,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4152.9	Standard non polar	33892256
IDP,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4878.7	Standard polar	33892256
IDP,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4185.9	Semi standard non polar	33892256
IDP,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4194.9	Standard non polar	33892256
IDP,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@H](O)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4676.1	Standard polar	33892256
IDP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4134.5	Semi standard non polar	33892256
IDP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4096.6	Standard non polar	33892256
IDP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4963.1	Standard polar	33892256
IDP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4022.8	Semi standard non polar	33892256
IDP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4063.2	Standard non polar	33892256
IDP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4766.2	Standard polar	33892256
IDP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4130.7	Semi standard non polar	33892256
IDP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4100.4	Standard non polar	33892256
IDP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5028.7	Standard polar	33892256
IDP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	4037.2	Semi standard non polar	33892256
IDP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	4132.4	Standard non polar	33892256
IDP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2[NH]C=NC3=O)[C@@H]1O	4552.4	Standard polar	33892256
IDP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	4156.0	Semi standard non polar	33892256
IDP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	4166.7	Standard non polar	33892256
IDP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	4802.7	Standard polar	33892256
IDP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	4155.4	Semi standard non polar	33892256
IDP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	4131.5	Standard non polar	33892256
IDP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)[C@@H]1O	4820.7	Standard polar	33892256
IDP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4048.2	Semi standard non polar	33892256
IDP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4155.7	Standard non polar	33892256
IDP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2[NH]C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4620.4	Standard polar	33892256
IDP,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4159.8	Semi standard non polar	33892256
IDP,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4188.9	Standard non polar	33892256
IDP,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1C(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4869.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - IDP GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-5921200000-cb3e90eac1de45dd3a4e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - IDP GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-6196320000-10d043c734c7c3ce7c2a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - IDP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 10V, Positive-QTOF	splash10-000i-0912300000-f3c8f35d649e8697a822	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 20V, Positive-QTOF	splash10-000i-0900000000-ca4a6257fe76c4c2b1b6	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 40V, Positive-QTOF	splash10-000i-1900000000-dc3cba7ebcc788b0e4f4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 10V, Negative-QTOF	splash10-004r-0901700000-160329f90c3b44108898	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 20V, Negative-QTOF	splash10-002r-4900000000-0c688018e117d889609e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 40V, Negative-QTOF	splash10-004i-9200000000-40b03ca399bfd471c5f4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 10V, Positive-QTOF	splash10-000i-0900100000-e46bcfbea9982a491f2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 20V, Positive-QTOF	splash10-000i-0900000000-6648b1702dcbb1355769	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 40V, Positive-QTOF	splash10-000i-0900000000-341580e528f6c4446ef3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 10V, Negative-QTOF	splash10-004i-0003900000-17daa435aa0818f02bb7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 20V, Negative-QTOF	splash10-0570-8900000000-d5a169484ed0b980f6c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - IDP 40V, Negative-QTOF	splash10-004i-9100000000-a6ce726895863b936073	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Mitochondria
Nucleus

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Purine metabolism	Not Available
Adenosine Deaminase Deficiency		Not Available
Adenylosuccinate Lyase Deficiency		Not Available
Gout or Kelley-Seegmiller Syndrome		Not Available
Lesch-Nyhan Syndrome (LNS)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023146

KNApSAcK ID

Not Available

Chemspider ID

559208

KEGG Compound ID

C00104

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17808

Food Biomarker Ontology

Not Available

VMH ID

IDP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Takada, Masao; Kashiwa, Kenichi. Nucleoside 5'-pyrophosphates. Jpn. Tokkyo Koho (1971), 3 pp. CODEN: JAXXAD JP 46021587 19710618 Showa. CAN 75:130076 AN 1971:530076 CAPLUS

Material Safety Data Sheet (MSDS)

Not Available

General References

Hlushko LV, Makovets'ka TI, Neiko IeM: [The dynamics of the glycocholic acid content of the bile in patients with chronic inactive hepatitis]. Lik Sprava. 1995 May-Jun;(5-6):152-4. [PubMed:8630789 ]

Only showing the first 10 proteins. There are 31 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Ectonucleoside triphosphate diphosphohydrolase 1

General function:: Involved in hydrolase activity
Specific function:: In the nervous system, could hydrolyze ATP and other nucleotides to regulate purinergic neurotransmission. Could also be implicated in the prevention of platelet aggregation by hydrolyzing platelet-activating ADP to AMP. Hydrolyzes ATP and ADP equally well.
Gene Name:: ENTPD1
Uniprot ID:: P49961
Molecular weight:: 58706.0

Reactions

Inosine triphosphate + Water → IDP + Phosphate	details
IDP + Water → Inosinic acid + Phosphate	details

Enzyme Details

2. Soluble calcium-activated nucleotidase 1

General function:: Involved in calcium ion binding
Specific function:: Calcium-dependent nucleotidase with a preference for UDP. The order of activity with different substrates is UDP > GDP > UTP > GTP. Has very low activity towards ADP and even lower activity towards ATP. Does not hydrolyze AMP and GMP. Involved in proteoglycan synthesis.
Gene Name:: CANT1
Uniprot ID:: Q8WVQ1
Molecular weight:: 44839.24

Reactions

IDP + Water → Inosinic acid + Phosphate	details

Enzyme Details

3. Ectonucleoside triphosphate diphosphohydrolase 3

General function:: Involved in hydrolase activity
Specific function:: Has a threefold preference for the hydrolysis of ATP over ADP.
Gene Name:: ENTPD3
Uniprot ID:: O75355
Molecular weight:: 59104.76

Reactions

Inosine triphosphate + Water → IDP + Phosphate	details
IDP + Water → Inosinic acid + Phosphate	details

Enzyme Details

4. Uridine-cytidine kinase 1

General function:: Involved in ATP binding
Specific function:: Phosphorylates uridine and cytidine to uridine monophosphate and cytidine monophosphate. Does not phosphorylate deoxyribonucleosides or purine ribonucleosides. Can use ATP or GTP as a phosphate donor. Can also phosphorylate cytidine and uridine nucleoside analogs such as 6-azauridine, 5-fluorouridine, 4-thiouridine, 5-bromouridine, N(4)-acetylcytidine, N(4)-benzoylcytidine, 5-fluorocytidine, 2-thiocytidine, 5-methylcytidine, and N(4)-anisoylcytidine.
Gene Name:: UCK1
Uniprot ID:: Q9HA47
Molecular weight:: 22760.43

Reactions

Inosine triphosphate + Cytidine → IDP + Cytidine monophosphate	details
Inosine triphosphate + Uridine → IDP + Uridine 5'-monophosphate	details

Enzyme Details

5. Nucleoside diphosphate kinase, mitochondrial

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP (By similarity).
Gene Name:: NME4
Uniprot ID:: O00746
Molecular weight:: 20658.45

Reactions

Adenosine triphosphate + IDP → ADP + Inosine triphosphate	details

Enzyme Details

6. Nucleoside diphosphate kinase A

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Possesses nucleoside-diphosphate kinase, serine/threonine-specific protein kinase, geranyl and farnesyl pyrophosphate kinase, histidine protein kinase and 3'-5' exonuclease activities. Involved in cell proliferation, differentiation and development, signal transduction, G protein-coupled receptor endocytosis, and gene expression. Required for neural development including neural patterning and cell fate determination.
Gene Name:: NME1
Uniprot ID:: P15531
Molecular weight:: 17148.635

Reactions

Adenosine triphosphate + IDP → ADP + Inosine triphosphate	details

Enzyme Details

7. Nucleoside diphosphate kinase 7

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate.
Gene Name:: NME7
Uniprot ID:: Q9Y5B8
Molecular weight:: 42491.365

Reactions

Adenosine triphosphate + IDP → ADP + Inosine triphosphate	details

Enzyme Details

8. Nucleoside diphosphate kinase B

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Negatively regulates Rho activity by interacting with AKAP13/LBC. Acts as a transcriptional activator of the MYC gene; binds DNA non-specifically (PubMed:8392752). Exhibits histidine protein kinase activity.
Gene Name:: NME2
Uniprot ID:: P22392
Molecular weight:: 30136.92

Reactions

Adenosine triphosphate + IDP → ADP + Inosine triphosphate	details

Enzyme Details

9. Nucleoside diphosphate kinase 3

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Probably has a role in normal hematopoiesis by inhibition of granulocyte differentiation and induction of apoptosis.
Gene Name:: NME3
Uniprot ID:: Q13232
Molecular weight:: 19014.85

Reactions

Adenosine triphosphate + IDP → ADP + Inosine triphosphate	details

Enzyme Details

10. Nucleoside diphosphate kinase 6

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Inhibitor of p53-induced apoptosis.
Gene Name:: NME6
Uniprot ID:: O75414
Molecular weight:: 22002.965

Reactions

Adenosine triphosphate + IDP → ADP + Inosine triphosphate	details

Only showing the first 10 proteins. There are 31 proteins in total.

Show all enzymes and transporters

Showing metabocard for IDP (HMDB0003335)

MOL for HMDB0003335 (IDP)

3D MOL for HMDB0003335 (IDP)

3D SDF for HMDB0003335 (IDP)

3D-SDF for HMDB0003335 (IDP)

PDB for HMDB0003335 (IDP)

3D PDB for HMDB0003335 (IDP)

SMILES for HMDB0003335 (IDP)

INCHI for HMDB0003335 (IDP)

Structure for HMDB0003335 (IDP)

3D Structure for HMDB0003335 (IDP)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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