Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:14:06 UTC

Update Date

2021-09-26 23:14:43 UTC

HMDB ID

HMDB0258052

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide

Description

N-{[3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)oxolan-2-yl](hydroxy)methyl}-N-methylformamide belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on N-{[3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)oxolan-2-yl](hydroxy)methyl}-N-methylformamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[[(2s,3s,4r,5r)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-n-methylformamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121142D          

 31 34  0  0  0  0            999 V2000
   -1.0106    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
  8 29  1  0  0  0  0
  7 30  1  0  0  0  0
  5 31  1  0  0  0  0
M  END

HMDB0258052
     RDKit          3D
N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]ox...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -6.7899   -0.7533   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114    0.1853    0.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3356    0.4774    1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429    1.2969    2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    0.8282    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.5194   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -0.2765   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    0.2565   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -0.6054   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -0.1389   -1.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    0.1004   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    0.5261   -2.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.5662   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.9190   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.3474   -1.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    1.7109   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    0.5658   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269   -0.7084   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -1.7509    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -1.5085    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -0.2308    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    0.1465    2.6380 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    0.7774    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.8488    0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    0.4382    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.0891    0.9913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.1449   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.6996    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    0.5486    1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.0022    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -2.3935    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8758   -0.6371    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019   -1.8144    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207   -0.6438   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712    0.0013    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    1.5114    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    2.1473   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   -0.9948   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -1.6022   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.0138   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.4148   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    2.5052   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    2.1585   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -0.8974   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -2.7567    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -2.2980    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    1.8046    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739    0.3724    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -1.4846    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    1.2274    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.6165    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -2.6082   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  7  1  0
 27 10  1  0
 27 13  1  0
 23 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END


  Mrv1652309112121142D          

 31 34  0  0  0  0            999 V2000
   -1.0106    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
  8 29  1  0  0  0  0
  7 30  1  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258052

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC(I)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21IN6O5/c1-25(9-27)18(30)15-13(28)14(29)19(31-15)26-8-24-12-16(22-7-23-17(12)26)21-6-10-3-2-4-11(20)5-10/h2-5,7-9,13-15,18-19,28-30H,6H2,1H3,(H,21,22,23)

> <INCHI_KEY>
ONWPJMYHOKFEMP-UHFFFAOYSA-N

> <FORMULA>
C19H21IN6O5

> <MOLECULAR_WEIGHT>
540.318

> <EXACT_MASS>
540.06181

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61168471405807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)oxolan-2-yl](hydroxy)methyl}-N-methylformamide

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.38687602766666684

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.753000093816905

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.131161078003386

> <JCHEM_PKA_STRONGEST_BASIC>
3.6959720655453903

> <JCHEM_POLAR_SURFACE_AREA>
145.86

> <JCHEM_REFRACTIVITY>
119.2015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}purin-9-yl)oxolan-2-yl](hydroxy)methyl}-N-methylformamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258052
     RDKit          3D
N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]ox...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -6.7899   -0.7533   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114    0.1853    0.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3356    0.4774    1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429    1.2969    2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    0.8282    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.5194   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -0.2765   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    0.2565   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -0.6054   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -0.1389   -1.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    0.1004   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    0.5261   -2.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.5662   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.9190   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.3474   -1.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    1.7109   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    0.5658   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269   -0.7084   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -1.7509    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -1.5085    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -0.2308    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    0.1465    2.6380 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    0.7774    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.8488    0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    0.4382    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.0891    0.9913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.1449   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.6996    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    0.5486    1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.0022    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -2.3935    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8758   -0.6371    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019   -1.8144    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207   -0.6438   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712    0.0013    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    1.5114    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    2.1473   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   -0.9948   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -1.6022   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.0138   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.4148   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    2.5052   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    2.1585   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -0.8974   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -2.7567    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -2.2980    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    1.8046    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739    0.3724    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -1.4846    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    1.2274    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.6165    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -2.6082   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  7  1  0
 27 10  1  0
 27 13  1  0
 23 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.886   6.487   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.293   5.860   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.378   8.297   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   28  I   UNK     0       6.531  -9.773   0.000  0.00  0.00           I+0
HETATM   29  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   31                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   24                                                            
CONECT   29    8                                                            
CONECT   30    7                                                            
CONECT   31    5                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0258052
HETATM    1  C1  UNL     1      -6.790  -0.753  -0.098  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.011   0.185   0.661  1.00  0.00           N  
HETATM    3  C2  UNL     1      -6.336   0.477   1.999  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.643   1.297   2.636  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.886   0.828   0.027  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.371   1.519  -1.084  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.926  -0.277  -0.422  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.816   0.256  -1.042  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.792  -0.605  -0.716  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.487  -0.139  -1.091  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.115   0.100  -2.356  1.00  0.00           C  
HETATM   12  N3  UNL     1       1.160   0.526  -2.394  1.00  0.00           N  
HETATM   13  C7  UNL     1       1.635   0.566  -1.116  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.851   0.919  -0.574  1.00  0.00           C  
HETATM   15  N4  UNL     1       3.914   1.347  -1.399  1.00  0.00           N  
HETATM   16  C9  UNL     1       5.176   1.711  -0.820  1.00  0.00           C  
HETATM   17  C10 UNL     1       5.826   0.566  -0.095  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.327  -0.708  -0.237  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.941  -1.751   0.446  1.00  0.00           C  
HETATM   20  C13 UNL     1       7.042  -1.508   1.261  1.00  0.00           C  
HETATM   21  C14 UNL     1       7.533  -0.231   1.396  1.00  0.00           C  
HETATM   22  I1  UNL     1       9.214   0.147   2.638  1.00  0.00           I  
HETATM   23  C15 UNL     1       6.916   0.777   0.717  1.00  0.00           C  
HETATM   24  N5  UNL     1       3.006   0.849   0.748  1.00  0.00           N  
HETATM   25  C16 UNL     1       1.974   0.438   1.499  1.00  0.00           C  
HETATM   26  N6  UNL     1       0.779   0.089   0.991  1.00  0.00           N  
HETATM   27  C17 UNL     1       0.581   0.145  -0.330  1.00  0.00           C  
HETATM   28  C18 UNL     1      -1.966  -0.700   0.787  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.832   0.549   1.395  1.00  0.00           O  
HETATM   30  C19 UNL     1      -3.465  -1.002   0.814  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.671  -2.393   0.681  1.00  0.00           O  
HETATM   32  H1  UNL     1      -7.876  -0.637   0.054  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.502  -1.814   0.126  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.621  -0.644  -1.202  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.171   0.001   2.473  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.399   1.511   0.735  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.668   2.147  -1.394  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.436  -0.995  -1.065  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.043  -1.602  -1.125  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.709  -0.014  -3.255  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.824   1.415  -2.444  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.046   2.505  -0.034  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.856   2.159  -1.570  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.466  -0.897  -0.877  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.575  -2.757   0.356  1.00  0.00           H  
HETATM   46  H15 UNL     1       7.523  -2.298   1.791  1.00  0.00           H  
HETATM   47  H16 UNL     1       7.292   1.805   0.811  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.074   0.372   2.576  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.372  -1.485   1.248  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.823   1.227   0.676  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.881  -0.617   1.744  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.924  -2.608  -0.263  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    5
CONECT    3    4    4   35
CONECT    5    6    7   36
CONECT    6   37
CONECT    7    8   30   38
CONECT    8    9
CONECT    9   10   28   39
CONECT   10   11   27
CONECT   11   12   12   40
CONECT   12   13
CONECT   13   14   14   27
CONECT   14   15   24
CONECT   15   16   41
CONECT   16   17   42   43
CONECT   17   18   18   23
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   46
CONECT   21   22   23   23
CONECT   23   47
CONECT   24   25   25
CONECT   25   26   48
CONECT   26   27   27
CONECT   28   29   30   49
CONECT   29   50
CONECT   30   31   51
CONECT   31   52
END

HMDB0258052
     RDKit          3D
N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]ox...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -6.7899   -0.7533   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114    0.1853    0.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3356    0.4774    1.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429    1.2969    2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    0.8282    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.5194   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -0.2765   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    0.2565   -1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -0.6054   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -0.1389   -1.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    0.1004   -2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    0.5261   -2.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.5662   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.9190   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.3474   -1.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    1.7109   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    0.5658   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269   -0.7084   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -1.7509    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -1.5085    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -0.2308    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    0.1465    2.6380 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    0.7774    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.8488    0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    0.4382    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.0891    0.9913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.1449   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.6996    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    0.5486    1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.0022    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -2.3935    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8758   -0.6371    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019   -1.8144    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207   -0.6438   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712    0.0013    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    1.5114    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    2.1473   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   -0.9948   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -1.6022   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.0138   -3.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.4148   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    2.5052   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    2.1585   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -0.8974   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754   -2.7567    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5231   -2.2980    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    1.8046    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739    0.3724    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -1.4846    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234    1.2274    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.6165    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -2.6082   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30  7  1  0
 27 10  1  0
 27 13  1  0
 23 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁IN₆O₅

Average Molecular Weight

540.318

Monoisotopic Molecular Weight

540.06181

IUPAC Name

N-{[3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)oxolan-2-yl](hydroxy)methyl}-N-methylformamide

Traditional Name

N-{[3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}purin-9-yl)oxolan-2-yl](hydroxy)methyl}-N-methylformamide

CAS Registry Number

Not Available

SMILES

CN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC(I)=CC=C1

InChI Identifier

InChI=1S/C19H21IN6O5/c1-25(9-27)18(30)15-13(28)14(29)19(31-15)26-8-24-12-16(22-7-23-17(12)26)21-6-10-3-2-4-11(20)5-10/h2-5,7-9,13-15,18-19,28-30H,6H2,1H3,(H,21,22,23)

InChI Key

ONWPJMYHOKFEMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
6-alkylaminopurine
N-glycosyl compound
Glycosyl compound
6-aminopurine
Purine
Imidazopyrimidine
Benzylamine
Secondary aliphatic/aromatic amine
Iodobenzene
Halobenzene
Aminopyrimidine
Imidolactam
Benzenoid
Pyrimidine
N-substituted imidazole
Monocyclic benzene moiety
Aryl iodide
Aryl halide
Heteroaromatic compound
Tetrahydrofuran
Tertiary carboxylic acid amide
Imidazole
Azole
Secondary alcohol
Carboxamide group
Amino acid or derivatives
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.85	ALOGPS
logP	0.39	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.2 m³·mol⁻¹	ChemAxon
Polarizability	47.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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
DeepCCS	[M+H]+	196.759	30932474
DeepCCS	[M-H]-	194.401	30932474
DeepCCS	[M-2H]-	228.48	30932474
DeepCCS	[M+Na]+	203.673	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide	CN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC(I)=CC=C1	4624.6	Standard polar	33892256
N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide	CN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC(I)=CC=C1	3145.5	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide	CN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC(I)=CC=C1	4335.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide,4TMS,isomer #1	CN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3734.0	Semi standard non polar	33892256
N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide,4TMS,isomer #1	CN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3556.9	Standard non polar	33892256
N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide,4TMS,isomer #1	CN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N(CC4=CC=CC(I)=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4404.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide (HMDB0258052)

MOL for HMDB0258052 (N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide)

3D MOL for HMDB0258052 (N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide)

3D SDF for HMDB0258052 (N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide)

3D-SDF for HMDB0258052 (N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide)

PDB for HMDB0258052 (N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide)

3D PDB for HMDB0258052 (N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide)

SMILES for HMDB0258052 (N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide)

INCHI for HMDB0258052 (N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide)

Structure for HMDB0258052 (N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide)

3D Structure for HMDB0258052 (N-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolan-2-yl]-hydroxymethyl]-N-methylformamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra