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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:05:38 UTC

Update Date

2021-09-26 23:14:34 UTC

HMDB ID

HMDB0257940

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one

Description

2-(6-hydroxy-9H-purin-9-yl)-5-({[(4-nitrophenyl)methyl]sulfanyl}methyl)oxolane-3,4-diol belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. Based on a literature review very few articles have been published on 2-(6-hydroxy-9H-purin-9-yl)-5-({[(4-nitrophenyl)methyl]sulfanyl}methyl)oxolane-3,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-[(2r,3r,4s,5s)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1h-purin-6-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one 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


  Mrv1652309112121052D          

 29 32  0  0  0  0            999 V2000
   -3.0129    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    6.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 C   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
   -1.7643    3.1395    0.0000 S   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 O   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
   -2.0868    6.9063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7542    7.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    7.2419    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 12 25  1  0  0  0  0
 11 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END

HMDB0257940
     RDKit          3D
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-...
 46 49  0  0  0  0  0  0  0  0999 V2000
   -7.9047    1.3475    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414    1.5907    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    2.8486   -0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    3.1250   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    2.1677   -0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    0.8733   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929    0.6017    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -0.7276    0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -1.2166    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.2481   -0.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -0.2826   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -1.5637   -0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -1.3400   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -2.5931   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -2.4279   -0.9000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.8694    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.9082    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.4550    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    1.2562   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571    0.7187   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    1.4827   -1.0033 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.2859    2.7367   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423    0.8950   -1.4613 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2529   -0.6694   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -1.4363   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.2986    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.6392   -0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    0.3774    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.0360    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1787    3.6218    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    4.1459   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -2.2346    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.1774   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.9589   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -3.1817    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -3.3037   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -1.3949    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -2.7864    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.8880    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    2.3514   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811   -1.1069   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -2.5127   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.5889    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.7857   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.4766    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.9479    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  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  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  7  2  1  0
 28 11  1  0
 10  6  1  0
 25 17  1  0
  3 30  1  0
  4 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  CHG  2  21   1  23  -1
M  END


  Mrv1652309112121052D          

 29 32  0  0  0  0            999 V2000
   -3.0129    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    6.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.4449    0.0000 C   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
   -1.7643    3.1395    0.0000 S   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 O   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
   -2.0868    6.9063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7542    7.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    7.2419    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 12 25  1  0  0  0  0
 11 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
> <DATABASE_ID>
HMDB0257940

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(CSCC2=CC=C(C=C2)[N+]([O-])=O)OC(C1O)N1C=NC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N5O6S/c23-13-11(6-29-5-9-1-3-10(4-2-9)22(26)27)28-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)25/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,18,19,25)

> <INCHI_KEY>
SUFGOXZGWHBELN-UHFFFAOYSA-N

> <FORMULA>
C17H17N5O6S

> <MOLECULAR_WEIGHT>
419.41

> <EXACT_MASS>
419.089954461

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06287613055274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[3,4-dihydroxy-5-({[(4-nitrophenyl)methyl]sulfanyl}methyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.5646124513333344

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.47282385285553

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.933805905733015

> <JCHEM_PKA_STRONGEST_BASIC>
0.5841203311032043

> <JCHEM_POLAR_SURFACE_AREA>
152.11

> <JCHEM_REFRACTIVITY>
103.1477

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[3,4-dihydroxy-5-({[(4-nitrophenyl)methyl]sulfanyl}methyl)oxolan-2-yl]-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257940
     RDKit          3D
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-...
 46 49  0  0  0  0  0  0  0  0999 V2000
   -7.9047    1.3475    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414    1.5907    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    2.8486   -0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    3.1250   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    2.1677   -0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    0.8733   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929    0.6017    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -0.7276    0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -1.2166    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.2481   -0.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -0.2826   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -1.5637   -0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -1.3400   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -2.5931   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -2.4279   -0.9000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.8694    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.9082    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.4550    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    1.2562   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571    0.7187   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    1.4827   -1.0033 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.2859    2.7367   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423    0.8950   -1.4613 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2529   -0.6694   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -1.4363   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.2986    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.6392   -0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    0.3774    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.0360    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1787    3.6218    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    4.1459   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -2.2346    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.1774   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.9589   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -3.1817    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -3.3037   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -1.3949    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -2.7864    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.8880    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    2.3514   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811   -1.1069   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -2.5127   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.5889    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.7857   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.4766    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.9479    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  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  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  7  2  1  0
 28 11  1  0
 10  6  1  0
 25 17  1  0
  3 30  1  0
  4 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  CHG  2  21   1  23  -1
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      -5.624   9.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.463  10.734   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  11.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.810  10.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.971   8.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.378   8.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -3.293   5.860   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -3.895  12.892   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0      -5.141  13.797   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.488  13.518   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   15   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   12                                                            
CONECT   26   11                                                            
CONECT   27    3   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0257940
HETATM    1  O1  UNL     1      -7.905   1.348   0.714  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.741   1.591   0.305  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.445   2.849  -0.050  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.210   3.125  -0.486  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.279   2.168  -0.571  1.00  0.00           N  
HETATM    6  C3  UNL     1      -4.510   0.873  -0.228  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.793   0.602   0.222  1.00  0.00           C  
HETATM    8  N3  UNL     1      -5.807  -0.728   0.505  1.00  0.00           N  
HETATM    9  C5  UNL     1      -4.585  -1.217   0.232  1.00  0.00           C  
HETATM   10  N4  UNL     1      -3.783  -0.248  -0.216  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.385  -0.283  -0.632  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.902  -1.564  -0.706  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.504  -1.340  -0.843  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.257  -2.593  -0.758  1.00  0.00           C  
HETATM   15  S1  UNL     1       2.015  -2.428  -0.900  1.00  0.00           S  
HETATM   16  C9  UNL     1       2.935  -1.869   0.487  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.991  -0.908   0.115  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.921   0.455   0.210  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.996   1.256  -0.158  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.157   0.719  -0.626  1.00  0.00           C  
HETATM   21  N5  UNL     1       7.290   1.483  -1.003  1.00  0.00           N1+
HETATM   22  O3  UNL     1       7.286   2.737  -0.931  1.00  0.00           O  
HETATM   23  O4  UNL     1       8.442   0.895  -1.461  1.00  0.00           O1-
HETATM   24  C14 UNL     1       6.253  -0.669  -0.733  1.00  0.00           C  
HETATM   25  C15 UNL     1       5.178  -1.436  -0.363  1.00  0.00           C  
HETATM   26  C16 UNL     1      -0.150  -0.299   0.122  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.659   0.639  -0.550  1.00  0.00           O  
HETATM   28  C17 UNL     1      -1.503   0.377   0.396  1.00  0.00           C  
HETATM   29  O6  UNL     1      -1.934   0.036   1.651  1.00  0.00           O  
HETATM   30  H1  UNL     1      -7.179   3.622   0.016  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.952   4.146  -0.777  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.249  -2.235   0.340  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.270   0.177  -1.634  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.429  -0.959  -1.906  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.010  -3.182   0.179  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.110  -3.304  -1.583  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.368  -1.395   1.317  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.449  -2.786   0.948  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.017   0.888   0.601  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.907   2.351  -0.071  1.00  0.00           H  
HETATM   41  H12 UNL     1       7.181  -1.107  -1.103  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.255  -2.513  -0.450  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.227  -0.589   1.098  1.00  0.00           H  
HETATM   44  H15 UNL     1       0.234   0.786  -1.420  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.421   1.477   0.241  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.961  -0.948   1.708  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4   30
CONECT    4    5    5   31
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   32
CONECT   10   11
CONECT   11   12   28   33
CONECT   12   13
CONECT   13   14   26   34
CONECT   14   15   35   36
CONECT   15   16
CONECT   16   17   37   38
CONECT   17   18   18   25
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   21   24
CONECT   21   22   22   23
CONECT   24   25   25   41
CONECT   25   42
CONECT   26   27   28   43
CONECT   27   44
CONECT   28   29   45
CONECT   29   46
END

HMDB0257940
     RDKit          3D
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-...
 46 49  0  0  0  0  0  0  0  0999 V2000
   -7.9047    1.3475    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414    1.5907    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    2.8486   -0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101    3.1250   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    2.1677   -0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    0.8733   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929    0.6017    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -0.7276    0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -1.2166    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.2481   -0.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -0.2826   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -1.5637   -0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -1.3400   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566   -2.5931   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -2.4279   -0.9000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.8694    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.9082    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.4550    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    1.2562   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571    0.7187   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    1.4827   -1.0033 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.2859    2.7367   -0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423    0.8950   -1.4613 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.2529   -0.6694   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -1.4363   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.2986    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    0.6392   -0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    0.3774    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.0360    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1787    3.6218    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    4.1459   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -2.2346    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.1774   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.9589   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -3.1817    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -3.3037   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -1.3949    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -2.7864    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.8880    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    2.3514   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811   -1.1069   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -2.5127   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -0.5889    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    0.7857   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.4766    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606   -0.9479    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  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  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  7  2  1  0
 28 11  1  0
 10  6  1  0
 25 17  1  0
  3 30  1  0
  4 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  CHG  2  21   1  23  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(6-Hydroxy-9H-purin-9-yl)-5-({[(4-nitrophenyl)methyl]sulphanyl}methyl)oxolane-3,4-diol	Generator
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulphanylmethyl]oxolan-2-yl]-1H-purin-6-one	Generator

Chemical Formula

C₁₇H₁₇N₅O₆S

Average Molecular Weight

419.41

Monoisotopic Molecular Weight

419.089954461

IUPAC Name

9-[3,4-dihydroxy-5-({[(4-nitrophenyl)methyl]sulfanyl}methyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

Traditional Name

9-[3,4-dihydroxy-5-({[(4-nitrophenyl)methyl]sulfanyl}methyl)oxolan-2-yl]-1H-purin-6-one

CAS Registry Number

Not Available

SMILES

OC1C(CSCC2=CC=C(C=C2)[N+]([O-])=O)OC(C1O)N1C=NC2=C1N=CNC2=O

InChI Identifier

InChI=1S/C17H17N5O6S/c23-13-11(6-29-5-9-1-3-10(4-2-9)22(26)27)28-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)25/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,18,19,25)

InChI Key

SUFGOXZGWHBELN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

5'-deoxy-5'-thionucleosides

Direct Parent

5'-deoxy-5'-thionucleosides

Alternative Parents

Substituents

5'-deoxy-5'-thionucleoside
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Pentose monosaccharide
Purinone
Imidazopyrimidine
Nitrobenzene
Purine
Nitroaromatic compound
Pyrimidone
Monocyclic benzene moiety
Monosaccharide
N-substituted imidazole
Pyrimidine
Benzenoid
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
Oxolane
1,2-diol
C-nitro compound
Secondary alcohol
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organoheterocyclic compound
Organic oxoazanium
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic zwitterion
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Organic salt
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	0.49	ALOGPS
logP	0.56	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.11 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.15 m³·mol⁻¹	ChemAxon
Polarizability	41.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	186.231	30932474
DeepCCS	[M-H]-	183.2	30932474
DeepCCS	[M-2H]-	218.629	30932474
DeepCCS	[M+Na]+	194.796	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one	OC1C(CSCC2=CC=C(C=C2)[N+]([O-])=O)OC(C1O)N1C=NC2=C1N=CNC2=O	4681.8	Standard polar	33892256
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one	OC1C(CSCC2=CC=C(C=C2)[N+]([O-])=O)OC(C1O)N1C=NC2=C1N=CNC2=O	3109.6	Standard non polar	33892256
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one	OC1C(CSCC2=CC=C(C=C2)[N+]([O-])=O)OC(C1O)N1C=NC2=C1N=CNC2=O	4173.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one,3TMS,isomer #1	C[Si](C)(C)OC1C(CSCC2=CC=C([N+](=O)[O-])C=C2)OC(N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)C1O[Si](C)(C)C	3896.6	Semi standard non polar	33892256
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one,3TMS,isomer #1	C[Si](C)(C)OC1C(CSCC2=CC=C([N+](=O)[O-])C=C2)OC(N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)C1O[Si](C)(C)C	3602.9	Standard non polar	33892256
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one,3TMS,isomer #1	C[Si](C)(C)OC1C(CSCC2=CC=C([N+](=O)[O-])C=C2)OC(N2C=NC3=C2N=CN([Si](C)(C)C)C3=O)C1O[Si](C)(C)C	4688.9	Standard polar	33892256
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(CSCC2=CC=C([N+](=O)[O-])C=C2)OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C1O[Si](C)(C)C(C)(C)C	4498.3	Semi standard non polar	33892256
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(CSCC2=CC=C([N+](=O)[O-])C=C2)OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C1O[Si](C)(C)C(C)(C)C	4202.0	Standard non polar	33892256
9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(CSCC2=CC=C([N+](=O)[O-])C=C2)OC(N2C=NC3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C1O[Si](C)(C)C(C)(C)C	4729.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kdl-4792200000-27711ad9f343f15d0c5f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one GC-MS (TBDMS_2_3) - 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

13937358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135829329

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 9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one (HMDB0257940)

MOL for HMDB0257940 (9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one)

3D MOL for HMDB0257940 (9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one)

3D SDF for HMDB0257940 (9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one)

3D-SDF for HMDB0257940 (9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one)

PDB for HMDB0257940 (9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one)

3D PDB for HMDB0257940 (9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one)

SMILES for HMDB0257940 (9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one)

INCHI for HMDB0257940 (9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one)

Structure for HMDB0257940 (9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one)

3D Structure for HMDB0257940 (9-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra