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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:01:38 UTC

Update Date

2021-09-26 23:03:45 UTC

HMDB ID

HMDB0251638

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2'-Deoxy-5'-O-thiophosphonouridine

Description

{[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonothioic acid belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on {[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonothioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2'-deoxy-5'-o-thiophosphonouridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2'-Deoxy-5'-O-thiophosphonouridine 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

HMDB0251638
     RDKit          3D
2'-Deoxy-5'-O-thiophosphonouridine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.8731    0.6399    1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.3147    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -0.9680    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.2840    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -0.4093    0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -0.8006    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.2901   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -1.1262   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -1.0067   -2.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    0.1669   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    0.2069   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    1.3942    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    1.5209    0.7049 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3402    2.7955    1.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.1148    1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    1.9333   -0.6806 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.1825    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.8275    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.6793   -0.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    1.1872    0.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -1.6983    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -2.2835    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.6792    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -2.3341   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.5834   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.9183   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -1.5372   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    0.9931   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -0.6557    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    0.1530   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    3.6742    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -0.3638    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792    2.1546    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 10 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 17  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 20 33  1  0
M  END


  Mrv1652309112111012D          

 20 21  0  0  0  0            999 V2000
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -4.4231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -3.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -4.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251638

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(OC1COP(O)(O)=S)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O7PS/c12-5-3-8(11-2-1-7(13)10-9(11)14)18-6(5)4-17-19(15,16)20/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,20)

> <INCHI_KEY>
LGZBLTPUGKWVDT-UHFFFAOYSA-N

> <FORMULA>
C9H13N2O7PS

> <MOLECULAR_WEIGHT>
324.24

> <EXACT_MASS>
324.018108939

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.15934267380817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonothioic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.7483005256666662

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.329507709173704

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8945957767477717

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2402928482855664

> <JCHEM_POLAR_SURFACE_AREA>
128.56

> <JCHEM_REFRACTIVITY>
69.9187

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonothioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251638
     RDKit          3D
2'-Deoxy-5'-O-thiophosphonouridine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.8731    0.6399    1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.3147    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -0.9680    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.2840    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -0.4093    0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -0.8006    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.2901   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -1.1262   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -1.0067   -2.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    0.1669   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    0.2069   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    1.3942    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    1.5209    0.7049 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3402    2.7955    1.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.1148    1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    1.9333   -0.6806 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.1825    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.8275    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.6793   -0.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    1.1872    0.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -1.6983    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -2.2835    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.6792    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -2.3341   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.5834   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.9183   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -1.5372   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    0.9931   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -0.6557    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    0.1530   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    3.6742    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -0.3638    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792    2.1546    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 10 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 17  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.873  -5.765   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -2.778  -7.011   0.000  0.00  0.00           P+0
HETATM   17  S   UNK     0      -3.683  -8.257   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -4.024  -6.105   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.532  -7.916   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    2                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0251638
HETATM    1  O1  UNL     1      -5.873   0.640   1.686  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.719   0.315   1.316  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.273  -0.968   1.554  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.995  -1.284   1.129  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.185  -0.409   0.507  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.863  -0.801   0.090  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.834  -1.290  -1.345  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.668  -1.126  -1.616  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.920  -1.007  -2.971  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.914   0.167  -0.866  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.378   0.207  -0.484  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.607   1.394   0.239  1.00  0.00           O  
HETATM   13  P1  UNL     1       4.215   1.521   0.705  1.00  0.00           P  
HETATM   14  O4  UNL     1       4.340   2.795   1.807  1.00  0.00           O  
HETATM   15  O5  UNL     1       4.785   0.115   1.439  1.00  0.00           O  
HETATM   16  S1  UNL     1       5.189   1.933  -0.681  1.00  0.00           S  
HETATM   17  O6  UNL     1       0.078   0.182   0.218  1.00  0.00           O  
HETATM   18  C9  UNL     1      -2.669   0.828   0.301  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.934   1.679  -0.283  1.00  0.00           O  
HETATM   20  N2  UNL     1      -3.908   1.187   0.694  1.00  0.00           N  
HETATM   21  H1  UNL     1      -4.913  -1.698   2.058  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.623  -2.284   1.304  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.565  -1.679   0.717  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.146  -2.334  -1.452  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.406  -0.583  -1.973  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.228  -1.918  -1.122  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.730  -1.537  -3.253  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.643   0.993  -1.556  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.591  -0.656   0.159  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.995   0.153  -1.398  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.456   3.674   1.370  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.444  -0.364   0.871  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.279   2.155   0.530  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6   18
CONECT    6    7   17   23
CONECT    7    8   24   25
CONECT    8    9   10   26
CONECT    9   27
CONECT   10   11   17   28
CONECT   11   12   29   30
CONECT   12   13
CONECT   13   14   15   16   16
CONECT   14   31
CONECT   15   32
CONECT   18   19   19   20
CONECT   20   33
END

HMDB0251638
     RDKit          3D
2'-Deoxy-5'-O-thiophosphonouridine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.8731    0.6399    1.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.3147    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -0.9680    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.2840    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -0.4093    0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -0.8006    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.2901   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -1.1262   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -1.0067   -2.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    0.1669   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    0.2069   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    1.3942    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    1.5209    0.7049 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3402    2.7955    1.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.1148    1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    1.9333   -0.6806 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.1825    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    0.8275    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.6793   -0.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    1.1872    0.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -1.6983    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -2.2835    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.6792    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -2.3341   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.5834   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.9183   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -1.5372   -3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    0.9931   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -0.6557    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    0.1530   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    3.6742    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -0.3638    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792    2.1546    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  2  0
 10 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 17  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
 15 32  1  0
 20 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonothioate	Generator

Chemical Formula

C₉H₁₃N₂O₇PS

Average Molecular Weight

324.24

Monoisotopic Molecular Weight

324.018108939

IUPAC Name

{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonothioic acid

Traditional Name

[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonothioic acid

CAS Registry Number

Not Available

SMILES

OC1CC(OC1COP(O)(O)=S)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C9H13N2O7PS/c12-5-3-8(11-2-1-7(13)10-9(11)14)18-6(5)4-17-19(15,16)20/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,20)

InChI Key

LGZBLTPUGKWVDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2'-deoxyribonucleosides

Direct Parent

Pyrimidine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside
Pyrimidone
Organic thiophosphoric acid or derivatives
Thiophosphate monoester
Pyrimidine
Thiophosphoric acid ester
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Urea
Secondary alcohol
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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)

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	-0.79	ALOGPS
logP	-0.75	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.92 m³·mol⁻¹	ChemAxon
Polarizability	28.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	155.089	30932474
DeepCCS	[M-H]-	152.731	30932474
DeepCCS	[M-2H]-	185.616	30932474
DeepCCS	[M+Na]+	161.182	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Deoxy-5'-O-thiophosphonouridine	OC1CC(OC1COP(O)(O)=S)N1C=CC(=O)NC1=O	3929.7	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine	OC1CC(OC1COP(O)(O)=S)N1C=CC(=O)NC1=O	2307.8	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine	OC1CC(OC1COP(O)(O)=S)N1C=CC(=O)NC1=O	3072.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(O)(=S)O[Si](C)(C)C	2847.0	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(O)(=S)O[Si](C)(C)C	2821.1	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(O)(=S)O[Si](C)(C)C	3933.7	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(O)(O)=S	2852.8	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(O)(O)=S	2847.8	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(O)(O)=S	4341.1	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #3	C[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	2860.2	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #3	C[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	2830.1	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #3	C[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	3763.6	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #4	C[Si](C)(C)OP(O)(=S)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O	2881.9	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #4	C[Si](C)(C)OP(O)(=S)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O	2878.5	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TMS,isomer #4	C[Si](C)(C)OP(O)(=S)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O	4083.9	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	2821.6	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	2862.9	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3425.8	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(O)(=S)O[Si](C)(C)C	2846.6	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(O)(=S)O[Si](C)(C)C	2903.4	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(O)(=S)O[Si](C)(C)C	3677.5	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TMS,isomer #3	C[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	2861.8	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TMS,isomer #3	C[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	2941.1	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TMS,isomer #3	C[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	3537.5	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	2864.8	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	2922.7	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1COP(=S)(O[Si](C)(C)C)O[Si](C)(C)C	3229.2	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(O)(=S)O[Si](C)(C)C(C)(C)C	3292.7	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(O)(=S)O[Si](C)(C)C(C)(C)C	3248.1	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(O)(=S)O[Si](C)(C)C(C)(C)C	4035.9	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(O)(O)=S	3320.6	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(O)(O)=S	3270.5	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(O)(O)=S	4279.3	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3284.0	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3251.5	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3924.4	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(O)(=S)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	3314.6	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(O)(=S)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	3292.4	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(O)(=S)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	4096.0	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3438.8	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3448.8	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1COP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3662.8	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(O)(=S)O[Si](C)(C)C(C)(C)C	3517.5	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(O)(=S)O[Si](C)(C)C(C)(C)C	3487.1	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(O)(=S)O[Si](C)(C)C(C)(C)C	3777.6	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3506.5	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3510.1	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=S)(OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3698.5	Standard polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3668.2	Semi standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3630.5	Standard non polar	33892256
2'-Deoxy-5'-O-thiophosphonouridine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1COP(=S)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3495.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-6900000000-a9de5a1894facb4f9f29	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine 10V, Positive-QTOF	splash10-03di-1903000000-7cc03d2ae423b63685e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine 20V, Positive-QTOF	splash10-03di-9700000000-cf16d46eaaf9bab9df86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine 40V, Positive-QTOF	splash10-03di-5900000000-f59d823c0b5235754b75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine 10V, Negative-QTOF	splash10-00di-2139000000-802cbeaace1c075e12b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine 20V, Negative-QTOF	splash10-0006-9200000000-4a9670c2de51e4e389f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxy-5'-O-thiophosphonouridine 40V, Negative-QTOF	splash10-0006-9000000000-2fd688f1bc0f6c01faec	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2'-Deoxy-5'-O-thiophosphonouridine (HMDB0251638)

MOL for HMDB0251638 (2'-Deoxy-5'-O-thiophosphonouridine)

3D MOL for HMDB0251638 (2'-Deoxy-5'-O-thiophosphonouridine)

3D SDF for HMDB0251638 (2'-Deoxy-5'-O-thiophosphonouridine)

3D-SDF for HMDB0251638 (2'-Deoxy-5'-O-thiophosphonouridine)

PDB for HMDB0251638 (2'-Deoxy-5'-O-thiophosphonouridine)

3D PDB for HMDB0251638 (2'-Deoxy-5'-O-thiophosphonouridine)

SMILES for HMDB0251638 (2'-Deoxy-5'-O-thiophosphonouridine)

INCHI for HMDB0251638 (2'-Deoxy-5'-O-thiophosphonouridine)

Structure for HMDB0251638 (2'-Deoxy-5'-O-thiophosphonouridine)

3D Structure for HMDB0251638 (2'-Deoxy-5'-O-thiophosphonouridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra