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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:25:35 UTC

Update Date

2021-09-26 23:10:39 UTC

HMDB ID

HMDB0255642

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nitrobenzyl-6-thioinosine

Description

Nitrobenzyl-6-thioinosine 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 a significant number of articles have been published on Nitrobenzyl-6-thioinosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitrobenzyl-6-thioinosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitrobenzyl-6-thioinosine 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


  Mrv1652309112117252D          

 29 32  0  0  0  0            999 V2000
    1.1733    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    0.9256    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
   -1.1521    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    1.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    3.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    0.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.2003    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4346   -0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -0.0372    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9054   -0.3687    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 S   0  0  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
  4  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  CHG  2  16   1  18  -1
M  END

HMDB0255642
     RDKit          3D
Nitrobenzyl-6-thioinosine
 46 49  0  0  0  0  0  0  0  0999 V2000
    1.4032   -0.7844    2.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -1.1172    1.7280 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5657   -2.1059    1.0455 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2580   -0.4745    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    0.2808    2.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -1.6303    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -1.3058    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.8185   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -3.2558   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -4.0555   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.9476   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.1302   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.8359   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.1673   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.3529    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.2426    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -1.0663   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.2964   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.6657   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.0499   -0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.8790   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.9191   -1.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    2.7627   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    3.9675    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    4.6112   -0.6413 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    4.6143    1.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    4.1066    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    2.9309    1.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    2.2083    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.2149    2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -2.5623    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -1.8941    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -1.6884   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -3.3742   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.6042   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -3.6320   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    1.2104   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.8222    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    1.0112    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.0621    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -1.5321   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.9536   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.8580   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.0664   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    4.6179    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    2.5980    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 12  4  1  0
 19 14  1  0
 29 20  1  0
 29 23  2  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 27 45  1  0
 28 46  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv1652309112117252D          

 29 32  0  0  0  0            999 V2000
    1.1733    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    0.9256    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
   -1.1521    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    1.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    3.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    0.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -0.2003    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4346   -0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -0.0372    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9054   -0.3687    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 S   0  0  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
  4  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
HMDB0255642

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2NC=NC3=S)C(O)(C1O)[N+]([O-])=O

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

> <INCHI_KEY>
YRDGIFPBFBQFND-UHFFFAOYSA-N

> <FORMULA>
C17H17N5O6S

> <MOLECULAR_WEIGHT>
419.41

> <EXACT_MASS>
419.089954461

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.580233195820625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)-3-nitrooxolan-2-yl]-6,9-dihydro-3H-purine-6-thione

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.655409844333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.954322941224328

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.918266844903629

> <JCHEM_PKA_STRONGEST_BASIC>
3.4507880406822595

> <JCHEM_POLAR_SURFACE_AREA>
155.26999999999998

> <JCHEM_REFRACTIVITY>
103.2643

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)-3-nitrooxolan-2-yl]-3H-purine-6-thione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255642
     RDKit          3D
Nitrobenzyl-6-thioinosine
 46 49  0  0  0  0  0  0  0  0999 V2000
    1.4032   -0.7844    2.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -1.1172    1.7280 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5657   -2.1059    1.0455 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2580   -0.4745    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    0.2808    2.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -1.6303    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -1.3058    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.8185   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -3.2558   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -4.0555   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.9476   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.1302   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.8359   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.1673   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.3529    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.2426    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -1.0663   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.2964   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.6657   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.0499   -0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.8790   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.9191   -1.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    2.7627   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    3.9675    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    4.6112   -0.6413 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    4.6143    1.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    4.1066    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    2.9309    1.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    2.2083    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.2149    2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -2.5623    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -1.8941    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -1.6884   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -3.3742   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.6042   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -3.6320   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    1.2104   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.8222    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    1.0112    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.0621    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -1.5321   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.9536   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.8580   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.0664   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    4.6179    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    2.5980    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 12  4  1  0
 19 14  1  0
 29 20  1  0
 29 23  2  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 27 45  1  0
 28 46  1  0
M  CHG  2   2   1   3  -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       2.190   6.122   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.221   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.745   3.513   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.238   3.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.208   4.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.684   5.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.763   1.728   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.151   0.781   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.181   1.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.411   3.259   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.905   2.939   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.037   4.666   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.132   5.912   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.713   1.765   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -3.169  -0.374   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0      -2.678  -1.833   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.679  -0.069   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      -1.690  -0.688   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0       2.530  -4.383   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   12   20                                             
CONECT    9    8   10   16   19                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    9                                                            
CONECT   20    8   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0255642
HETATM    1  O1  UNL     1       1.403  -0.784   2.821  1.00  0.00           O  
HETATM    2  N1  UNL     1       0.918  -1.117   1.728  1.00  0.00           N1+
HETATM    3  O2  UNL     1       1.566  -2.106   1.046  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.258  -0.475   1.248  1.00  0.00           C  
HETATM    5  O3  UNL     1      -0.845   0.281   2.264  1.00  0.00           O  
HETATM    6  C2  UNL     1      -1.266  -1.630   1.045  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.523  -1.306   1.546  1.00  0.00           O  
HETATM    8  C3  UNL     1      -1.277  -1.819  -0.432  1.00  0.00           C  
HETATM    9  C4  UNL     1      -0.971  -3.256  -0.825  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.952  -4.056  -0.253  1.00  0.00           O  
HETATM   11  O6  UNL     1      -0.372  -0.948  -0.937  1.00  0.00           O  
HETATM   12  C5  UNL     1      -0.182   0.130  -0.074  1.00  0.00           C  
HETATM   13  C6  UNL     1       1.049   0.836  -0.537  1.00  0.00           C  
HETATM   14  C7  UNL     1       2.327   0.167  -0.604  1.00  0.00           C  
HETATM   15  C8  UNL     1       3.246   0.353   0.410  1.00  0.00           C  
HETATM   16  C9  UNL     1       4.481  -0.243   0.426  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.819  -1.066  -0.624  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.944  -1.296  -1.675  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.718  -0.666  -1.627  1.00  0.00           C  
HETATM   20  N2  UNL     1      -1.310   1.050  -0.380  1.00  0.00           N  
HETATM   21  C13 UNL     1      -2.231   0.879  -1.329  1.00  0.00           C  
HETATM   22  N3  UNL     1      -3.115   1.919  -1.330  1.00  0.00           N  
HETATM   23  C14 UNL     1      -2.735   2.763  -0.357  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.272   3.967   0.051  1.00  0.00           C  
HETATM   25  S1  UNL     1      -4.602   4.611  -0.641  1.00  0.00           S  
HETATM   26  N4  UNL     1      -2.659   4.614   1.057  1.00  0.00           N  
HETATM   27  C16 UNL     1      -1.554   4.107   1.651  1.00  0.00           C  
HETATM   28  N5  UNL     1      -1.038   2.931   1.246  1.00  0.00           N  
HETATM   29  C17 UNL     1      -1.592   2.208   0.239  1.00  0.00           C  
HETATM   30  H1  UNL     1      -1.460  -0.215   2.827  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.929  -2.562   1.509  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.772  -1.894   2.296  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.340  -1.688  -0.751  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.061  -3.374  -1.936  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.027  -3.604  -0.549  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.837  -3.632  -0.239  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.842   1.210  -1.606  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.093   1.822   0.002  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.004   1.011   1.272  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.179  -0.062   1.259  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.806  -1.532  -0.596  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.242  -1.954  -2.491  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.050  -0.858  -2.456  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.330   0.066  -2.073  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.056   4.618   2.456  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.176   2.598   1.718  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    6   12
CONECT    5   30
CONECT    6    7    8   31
CONECT    7   32
CONECT    8    9   11   33
CONECT    9   10   34   35
CONECT   10   36
CONECT   11   12
CONECT   12   13   20
CONECT   13   14   37   38
CONECT   14   15   15   19
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   43
CONECT   20   21   29
CONECT   21   22   22   44
CONECT   22   23
CONECT   23   24   29   29
CONECT   24   25   25   26
CONECT   26   27   27
CONECT   27   28   45
CONECT   28   29   46
END

HMDB0255642
     RDKit          3D
Nitrobenzyl-6-thioinosine
 46 49  0  0  0  0  0  0  0  0999 V2000
    1.4032   -0.7844    2.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -1.1172    1.7280 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5657   -2.1059    1.0455 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2580   -0.4745    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    0.2808    2.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -1.6303    1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -1.3058    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.8185   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -3.2558   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -4.0555   -0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.9476   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.1302   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.8359   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268    0.1673   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.3529    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.2426    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -1.0663   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.2964   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -0.6657   -1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    1.0499   -0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.8790   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.9191   -1.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    2.7627   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    3.9675    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    4.6112   -0.6413 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    4.6143    1.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    4.1066    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    2.9309    1.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    2.2083    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.2149    2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -2.5623    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -1.8941    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -1.6884   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -3.3742   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.6042   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -3.6320   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    1.2104   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.8222    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    1.0112    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.0621    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -1.5321   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -1.9536   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -0.8580   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.0664   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    4.6179    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    2.5980    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 12  4  1  0
 19 14  1  0
 29 20  1  0
 29 23  2  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 27 45  1  0
 28 46  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₇N₅O₆S

Average Molecular Weight

419.41

Monoisotopic Molecular Weight

419.089954461

IUPAC Name

9-[2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)-3-nitrooxolan-2-yl]-6,9-dihydro-3H-purine-6-thione

Traditional Name

9-[2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)-3-nitrooxolan-2-yl]-3H-purine-6-thione

CAS Registry Number

Not Available

SMILES

OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2NC=NC3=S)C(O)(C1O)[N+]([O-])=O

InChI Identifier

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

InChI Key

YRDGIFPBFBQFND-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
Glycosyl compound
C-glycosyl compound
Purinethione
Purine
Imidazopyrimidine
Pyrimidinethione
Benzenoid
Pyrimidine
N-substituted imidazole
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Organic nitro compound
Secondary alcohol
C-nitro compound
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
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)

Source

Exogenous

Exogenous (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	1	ALOGPS
logP	0.66	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	3.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.27 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.26 m³·mol⁻¹	ChemAxon
Polarizability	38.58 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.06	30932474
DeepCCS	[M-H]-	181.702	30932474
DeepCCS	[M-2H]-	214.587	30932474
DeepCCS	[M+Na]+	190.153	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.5019 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.76 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1527.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	221.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	82.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	309.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	357.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	469.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	705.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	341.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1140.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	401.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	190.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	146.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nitrobenzyl-6-thioinosine	OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2NC=NC3=S)C(O)(C1O)[N+]([O-])=O	5065.3	Standard polar	33892256
Nitrobenzyl-6-thioinosine	OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2NC=NC3=S)C(O)(C1O)[N+]([O-])=O	2754.8	Standard non polar	33892256
Nitrobenzyl-6-thioinosine	OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2NC=NC3=S)C(O)(C1O)[N+]([O-])=O	3794.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nitrobenzyl-6-thioinosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C)C=NC3=S)C(O[Si](C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C	3416.4	Semi standard non polar	33892256
Nitrobenzyl-6-thioinosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C)C=NC3=S)C(O[Si](C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C	3458.5	Standard non polar	33892256
Nitrobenzyl-6-thioinosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C)C=NC3=S)C(O[Si](C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C	4090.8	Standard polar	33892256
Nitrobenzyl-6-thioinosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=S)C(O[Si](C)(C)C(C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C(C)(C)C	4155.2	Semi standard non polar	33892256
Nitrobenzyl-6-thioinosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=S)C(O[Si](C)(C)C(C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C(C)(C)C	4087.4	Standard non polar	33892256
Nitrobenzyl-6-thioinosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=S)C(O[Si](C)(C)C(C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C(C)(C)C	4278.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zml-9312000000-a7c473898ab47f5f4b7f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	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

156963554

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 Nitrobenzyl-6-thioinosine (HMDB0255642)

MOL for HMDB0255642 (Nitrobenzyl-6-thioinosine)

3D MOL for HMDB0255642 (Nitrobenzyl-6-thioinosine)

3D SDF for HMDB0255642 (Nitrobenzyl-6-thioinosine)

3D-SDF for HMDB0255642 (Nitrobenzyl-6-thioinosine)

PDB for HMDB0255642 (Nitrobenzyl-6-thioinosine)

3D PDB for HMDB0255642 (Nitrobenzyl-6-thioinosine)

SMILES for HMDB0255642 (Nitrobenzyl-6-thioinosine)

INCHI for HMDB0255642 (Nitrobenzyl-6-thioinosine)

Structure for HMDB0255642 (Nitrobenzyl-6-thioinosine)

3D Structure for HMDB0255642 (Nitrobenzyl-6-thioinosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra