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 17:11:26 UTC

Update Date

2021-09-26 23:12:30 UTC

HMDB ID

HMDB0256655

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-Nitrophenyl thymidine 5'-monophosphate

Description

p-Nitrophenyl thymidine 5'-monophosphate belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. Based on a literature review a significant number of articles have been published on p-Nitrophenyl thymidine 5'-monophosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-nitrophenyl thymidine 5'-monophosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Nitrophenyl thymidine 5'-monophosphate 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

  Mrv1652309112119112D          

 30 32  0  0  0  0            999 V2000
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -5.4673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -4.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -5.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -6.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -6.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -6.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -5.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -5.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -5.7898    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9889   -6.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -5.0361    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3631   -4.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END

HMDB0256655
     RDKit          3D
p-Nitrophenyl thymidine 5'-monophosphate
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.8341    1.3115    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778    0.2419    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    0.5460    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.4368    0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.1292   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    0.8093   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    1.8336   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    3.1039   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    1.2582    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    0.5070    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -0.4851   -0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -1.4038   -0.8393 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7120   -0.7788   -1.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.9352   -1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -1.6641    0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.0865    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803    0.1750    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    0.7712    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    0.0967    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770    0.7336    0.7433 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.9832    0.1540    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    1.9841    1.2687 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5351   -1.1612    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -1.7349    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    0.4544    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -1.6959    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -2.6635    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290   -2.0339    0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -1.0605    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3956   -1.3162    0.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881    1.3240   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724    2.2871    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6210    1.0161    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.5922    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -1.1141   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.2520   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    1.2869   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.9251   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    3.2474   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    2.0802    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    1.2248    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    0.0116    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -3.5419   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.7009    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376    1.7803    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3798   -1.7004   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -2.7406   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108   -3.0265    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
  9 25  1  0
  4 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29  2  1  0
 25  5  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 28 48  1  0
M  CHG  2  20   1  22  -1
M  END

  Mrv1652309112119112D          

 30 32  0  0  0  0            999 V2000
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -5.4673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -4.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -5.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -6.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -6.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -6.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -5.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -5.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -5.7898    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9889   -6.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -5.0361    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3631   -4.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
> <DATABASE_ID>
HMDB0256655

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN(C2CC(O)C(COP(O)(=O)OC3=CC=C(C=C3)[N+]([O-])=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)

> <INCHI_KEY>
RWOAVOYBVRQNIZ-UHFFFAOYSA-N

> <FORMULA>
C16H18N3O10P

> <MOLECULAR_WEIGHT>
443.305

> <EXACT_MASS>
443.07298079

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18820481655456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(4-nitrophenoxy)phosphinic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.7332837400000007

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.960286330101985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3581714361280603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344198318157

> <JCHEM_POLAR_SURFACE_AREA>
177.77

> <JCHEM_REFRACTIVITY>
96.8653

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(4-nitrophenoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256655
     RDKit          3D
p-Nitrophenyl thymidine 5'-monophosphate
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.8341    1.3115    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778    0.2419    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    0.5460    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.4368    0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.1292   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    0.8093   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    1.8336   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    3.1039   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    1.2582    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    0.5070    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -0.4851   -0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -1.4038   -0.8393 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7120   -0.7788   -1.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.9352   -1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -1.6641    0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.0865    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803    0.1750    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    0.7712    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    0.0967    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770    0.7336    0.7433 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.9832    0.1540    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    1.9841    1.2687 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5351   -1.1612    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -1.7349    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    0.4544    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -1.6959    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -2.6635    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290   -2.0339    0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -1.0605    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3956   -1.3162    0.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881    1.3240   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724    2.2871    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6210    1.0161    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.5922    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -1.1141   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.2520   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    1.2869   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.9251   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    3.2474   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    2.0802    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    1.2248    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    0.0116    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -3.5419   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.7009    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376    1.7803    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3798   -1.7004   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -2.7406   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108   -3.0265    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
  9 25  1  0
  4 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29  2  1  0
 25  5  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 28 48  1  0
M  CHG  2  20   1  22  -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       9.137  -0.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.803  -1.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.803  -3.195   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.469  -3.965   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.802  -3.965   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.136  -1.655   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.469   0.655   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.469  -5.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.715  -6.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.239  -7.875   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.699  -7.875   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.223  -6.410   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.794  -9.121   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.262  -8.960   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0       2.357 -10.206   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0       1.111  -9.300   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.603 -11.111   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.452 -11.451   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.079 -11.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.985 -12.536   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.516 -12.375   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.143 -10.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.237  -9.723   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.706  -9.884   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -4.674 -10.808   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0      -5.579 -12.053   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.301  -9.401   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0       8.144  -9.121   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   12                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0256655
HETATM    1  C1  UNL     1      -6.834   1.312   0.392  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.778   0.242   0.383  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.454   0.546   0.170  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.528  -0.437   0.169  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.122  -0.129  -0.055  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.932   0.809  -1.207  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.962   1.834  -0.723  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.510   3.104  -0.601  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.516   1.258   0.593  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.785   0.507   0.401  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.590  -0.485  -0.522  1.00  0.00           O  
HETATM   12  P1  UNL     1       1.946  -1.404  -0.839  1.00  0.00           P  
HETATM   13  O3  UNL     1       2.712  -0.779  -1.967  1.00  0.00           O  
HETATM   14  O4  UNL     1       1.421  -2.935  -1.383  1.00  0.00           O  
HETATM   15  O5  UNL     1       2.905  -1.664   0.550  1.00  0.00           O  
HETATM   16  C9  UNL     1       4.165  -1.087   0.590  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.380   0.175   1.103  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.607   0.771   1.157  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.720   0.097   0.677  1.00  0.00           C  
HETATM   20  N2  UNL     1       7.977   0.734   0.743  1.00  0.00           N1+
HETATM   21  O6  UNL     1       8.983   0.154   0.322  1.00  0.00           O  
HETATM   22  O7  UNL     1       8.092   1.984   1.269  1.00  0.00           O1-
HETATM   23  C13 UNL     1       6.535  -1.161   0.160  1.00  0.00           C  
HETATM   24  C14 UNL     1       5.296  -1.735   0.118  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.545   0.454   1.048  1.00  0.00           O  
HETATM   26  C15 UNL     1      -3.947  -1.696   0.379  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.115  -2.664   0.388  1.00  0.00           O  
HETATM   28  N3  UNL     1      -5.229  -2.034   0.590  1.00  0.00           N  
HETATM   29  C16 UNL     1      -6.160  -1.060   0.594  1.00  0.00           C  
HETATM   30  O10 UNL     1      -7.396  -1.316   0.789  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.288   1.324  -0.620  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.372   2.287   0.635  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.621   1.016   1.115  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.189   1.592   0.007  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.619  -1.114  -0.219  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.451   0.252  -2.046  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.877   1.287  -1.523  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.066   1.925  -1.375  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.268   3.247  -1.217  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.389   2.080   1.344  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.570   1.225   0.146  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.028   0.012   1.382  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.215  -3.542  -1.245  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.495   0.701   1.480  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.738   1.780   1.575  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.380  -1.700  -0.216  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.140  -2.741  -0.294  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.511  -3.027   0.749  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   29
CONECT    3    4   34
CONECT    4    5   26
CONECT    5    6   25   35
CONECT    6    7   36   37
CONECT    7    8    9   38
CONECT    8   39
CONECT    9   10   25   40
CONECT   10   11   41   42
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   43
CONECT   15   16
CONECT   16   17   17   24
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   23
CONECT   20   21   21   22
CONECT   23   24   24   46
CONECT   24   47
CONECT   26   27   27   28
CONECT   28   29   48
CONECT   29   30   30
END

HMDB0256655
     RDKit          3D
p-Nitrophenyl thymidine 5'-monophosphate
 48 50  0  0  0  0  0  0  0  0999 V2000
   -6.8341    1.3115    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778    0.2419    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    0.5460    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.4368    0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.1292   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    0.8093   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    1.8336   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    3.1039   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    1.2582    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    0.5070    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -0.4851   -0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -1.4038   -0.8393 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7120   -0.7788   -1.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.9352   -1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -1.6641    0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.0865    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803    0.1750    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    0.7712    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    0.0967    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770    0.7336    0.7433 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.9832    0.1540    0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    1.9841    1.2687 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5351   -1.1612    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -1.7349    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    0.4544    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -1.6959    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -2.6635    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290   -2.0339    0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -1.0605    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3956   -1.3162    0.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881    1.3240   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3724    2.2871    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6210    1.0161    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.5922    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -1.1141   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    0.2520   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    1.2869   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.9251   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    3.2474   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    2.0802    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699    1.2248    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277    0.0116    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -3.5419   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.7009    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376    1.7803    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3798   -1.7004   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -2.7406   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108   -3.0265    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
  9 25  1  0
  4 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29  2  1  0
 25  5  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 28 48  1  0
M  CHG  2  20   1  22  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
p-Nitrophenyl thymidine 5'-monophosphoric acid	Generator
{[3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(4-nitrophenoxy)phosphinate	HMDB

Chemical Formula

C₁₆H₁₈N₃O₁₀P

Average Molecular Weight

443.305

Monoisotopic Molecular Weight

443.07298079

IUPAC Name

{[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(4-nitrophenoxy)phosphinic acid

Traditional Name

[3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(4-nitrophenoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CC1=CN(C2CC(O)C(COP(O)(=O)OC3=CC=C(C=C3)[N+]([O-])=O)O2)C(=O)NC1=O

InChI Identifier

InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)

InChI Key

RWOAVOYBVRQNIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine deoxyribonucleotides

Direct Parent

Pyrimidine 2'-deoxyribonucleoside monophosphates

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside monophosphate
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Pyrimidone
Monoalkyl phosphate
Monocyclic benzene moiety
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Benzenoid
Oxolane
Heteroaromatic compound
Vinylogous amide
Lactam
C-nitro compound
Organic nitro compound
Secondary alcohol
Urea
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Azacycle
Oxacycle
Organic oxoazanium
Alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic salt
Organic nitrogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.1	ALOGPS
logP	0.73	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	177.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.87 m³·mol⁻¹	ChemAxon
Polarizability	38.19 Å³	ChemAxon
Number of Rings	3	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]+	191.161	30932474
DeepCCS	[M-H]-	187.9	30932474
DeepCCS	[M-2H]-	222.487	30932474
DeepCCS	[M+Na]+	198.658	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	193.5	32859911
AllCCS	[M+NH4]+	197.9	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Nitrophenyl thymidine 5'-monophosphate	CC1=CN(C2CC(O)C(COP(O)(=O)OC3=CC=C(C=C3)[N+]([O-])=O)O2)C(=O)NC1=O	4844.2	Standard polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate	CC1=CN(C2CC(O)C(COP(O)(=O)OC3=CC=C(C=C3)[N+]([O-])=O)O2)C(=O)NC1=O	3283.4	Standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate	CC1=CN(C2CC(O)C(COP(O)(=O)OC3=CC=C(C=C3)[N+]([O-])=O)O2)C(=O)NC1=O	3791.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-Nitrophenyl thymidine 5'-monophosphate,2TMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3808.1	Semi standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	3604.3	Standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C)O2)C(=O)[NH]C1=O	4575.5	Standard polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TMS,isomer #2	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3=CC=C([N+](=O)[O-])C=C3)O2)C(=O)N([Si](C)(C)C)C1=O	3864.0	Semi standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TMS,isomer #2	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3=CC=C([N+](=O)[O-])C=C3)O2)C(=O)N([Si](C)(C)C)C1=O	3560.0	Standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TMS,isomer #2	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(O)OC3=CC=C([N+](=O)[O-])C=C3)O2)C(=O)N([Si](C)(C)C)C1=O	4845.5	Standard polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TMS,isomer #3	CC1=CN(C2CC(O)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3854.5	Semi standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TMS,isomer #3	CC1=CN(C2CC(O)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3672.5	Standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TMS,isomer #3	CC1=CN(C2CC(O)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4714.8	Standard polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,3TMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3805.7	Semi standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,3TMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	3630.6	Standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,3TMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C)O2)C(=O)N([Si](C)(C)C)C1=O	4299.6	Standard polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TBDMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4308.5	Semi standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TBDMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4028.6	Standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TBDMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C(C)(C)C)O2)C(=O)[NH]C1=O	4675.3	Standard polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TBDMS,isomer #2	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OC3=CC=C([N+](=O)[O-])C=C3)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4330.4	Semi standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TBDMS,isomer #2	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OC3=CC=C([N+](=O)[O-])C=C3)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4004.2	Standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TBDMS,isomer #2	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OC3=CC=C([N+](=O)[O-])C=C3)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4766.0	Standard polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TBDMS,isomer #3	CC1=CN(C2CC(O)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4301.7	Semi standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TBDMS,isomer #3	CC1=CN(C2CC(O)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4079.1	Standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,2TBDMS,isomer #3	CC1=CN(C2CC(O)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4750.3	Standard polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,3TBDMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4465.5	Semi standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,3TBDMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4222.7	Standard non polar	33892256
p-Nitrophenyl thymidine 5'-monophosphate,3TBDMS,isomer #1	CC1=CN(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(=O)(OC3=CC=C([N+](=O)[O-])C=C3)O[Si](C)(C)C(C)(C)C)O2)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	4415.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-Nitrophenyl thymidine 5'-monophosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-6790200000-8d1d4d44c00ccadca373	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Nitrophenyl thymidine 5'-monophosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Nitrophenyl thymidine 5'-monophosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Nitrophenyl thymidine 5'-monophosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Nitrophenyl thymidine 5'-monophosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Nitrophenyl thymidine 5'-monophosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Nitrophenyl thymidine 5'-monophosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Nitrophenyl thymidine 5'-monophosphate GC-MS (TBDMS_1_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

3864886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4676558

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 p-Nitrophenyl thymidine 5'-monophosphate (HMDB0256655)

MOL for HMDB0256655 (p-Nitrophenyl thymidine 5'-monophosphate)

3D MOL for HMDB0256655 (p-Nitrophenyl thymidine 5'-monophosphate)

3D SDF for HMDB0256655 (p-Nitrophenyl thymidine 5'-monophosphate)

3D-SDF for HMDB0256655 (p-Nitrophenyl thymidine 5'-monophosphate)

PDB for HMDB0256655 (p-Nitrophenyl thymidine 5'-monophosphate)

3D PDB for HMDB0256655 (p-Nitrophenyl thymidine 5'-monophosphate)

SMILES for HMDB0256655 (p-Nitrophenyl thymidine 5'-monophosphate)

INCHI for HMDB0256655 (p-Nitrophenyl thymidine 5'-monophosphate)

Structure for HMDB0256655 (p-Nitrophenyl thymidine 5'-monophosphate)

3D Structure for HMDB0256655 (p-Nitrophenyl thymidine 5'-monophosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra