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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:24:55 UTC

Update Date

2022-03-07 03:17:56 UTC

HMDB ID

HMDB0062560

Secondary Accession Numbers

HMDB62560

Metabolite Identification

Common Name

thymidine 3'-monophosphate

Description

AC1L1KEK belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. AC1L1KEK is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0062560
     RDKit          3D
thymidine 3'-monophosphate
 36 37  0  0  0  0  0  0  0  0999 V2000
   -4.5929   -1.1995    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -0.1472    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -0.1421    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    0.8031    0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    0.7695    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    0.9327   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    0.3412   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.1056   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    0.7272   -0.8019 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1238    2.1582   -0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    0.7589   -2.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.0631    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -0.7643    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -2.0740    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -1.9517   -1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -0.4186    1.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    1.7552   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.6470   -1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.7740   -0.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    0.8444   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    0.8766   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758   -2.0036    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.6392    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926   -0.7718    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -0.9295    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    1.5901    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    2.0057   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.3851   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    1.1106    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676    1.0796   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -0.8015    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8899    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.8190    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -2.3827   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -2.8735   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087    1.2914   -0.1536 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20  2  1  0
 16  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 21 36  1  0
M  END


  Mrv1652305171808462D          

 21 22  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7  1  1  0  0  0  0
 18 12  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062560

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CN(C2CC(OP(O)(O)=O)C(CO)O2)C(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)

> <INCHI_KEY>
XXYIANZGUOSQHY-UHFFFAOYSA-N

> <FORMULA>
C10H15N2O8P

> <MOLECULAR_WEIGHT>
322.21

> <EXACT_MASS>
322.056602449

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.753824553348878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-0.8751188163333328

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.10306415425296

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0933686777700622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979076088562315

> <JCHEM_POLAR_SURFACE_AREA>
149.11999999999998

> <JCHEM_REFRACTIVITY>
66.6066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062560
     RDKit          3D
thymidine 3'-monophosphate
 36 37  0  0  0  0  0  0  0  0999 V2000
   -4.5929   -1.1995    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -0.1472    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -0.1421    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    0.8031    0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    0.7695    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    0.9327   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    0.3412   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.1056   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    0.7272   -0.8019 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1238    2.1582   -0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    0.7589   -2.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.0631    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -0.7643    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -2.0740    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -1.9517   -1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -0.4186    1.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    1.7552   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.6470   -1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.7740   -0.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    0.8444   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    0.8766   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758   -2.0036    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.6392    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926   -0.7718    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -0.9295    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    1.5901    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    2.0057   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.3851   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    1.1106    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676    1.0796   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -0.8015    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8899    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.8190    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -2.3827   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -2.8735   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087    1.2914   -0.1536 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20  2  1  0
 16  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 21 36  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -1.697  -1.233   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -2.017   0.273   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.203  -1.553   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.977  -6.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.851  -7.494   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.191  -0.913   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
CONECT    1    2    4    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    1                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   12                                                  
CONECT   19   18                                                            
CONECT   20    9                                                            
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0062560
HETATM    1  C1  UNL     1      -4.593  -1.200   0.851  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.675  -0.147   0.343  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.327  -0.142   0.668  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.481   0.803   0.217  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.097   0.770   0.577  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.830   0.933  -0.620  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.106   0.341  -0.006  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.976  -0.106  -0.959  1.00  0.00           O  
HETATM    9  P1  UNL     1       4.437   0.727  -0.802  1.00  0.00           P  
HETATM   10  O2  UNL     1       4.124   2.158  -0.354  1.00  0.00           O  
HETATM   11  O3  UNL     1       5.257   0.759  -2.277  1.00  0.00           O  
HETATM   12  O4  UNL     1       5.429   0.063   0.377  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.517  -0.764   0.838  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.483  -2.074   0.075  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.725  -1.952  -1.083  1.00  0.00           O  
HETATM   16  O6  UNL     1       0.237  -0.419   1.173  1.00  0.00           O  
HETATM   17  C9  UNL     1      -2.010   1.755  -0.574  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.214   2.647  -1.000  1.00  0.00           O  
HETATM   19  N2  UNL     1      -3.322   1.774  -0.907  1.00  0.00           N  
HETATM   20  C10 UNL     1      -4.196   0.844  -0.473  1.00  0.00           C  
HETATM   21  O8  UNL     1      -5.547   0.877  -0.825  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.676  -2.004   0.102  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.118  -1.639   1.751  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.593  -0.772   1.065  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.912  -0.930   1.316  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.186   1.590   1.284  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.024   2.006  -0.786  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.498   0.385  -1.500  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.566   1.111   0.607  1.00  0.00           H  
HETATM   30  H9  UNL     1       6.168   1.080  -2.104  1.00  0.00           H  
HETATM   31  H10 UNL     1       5.078  -0.801   0.697  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.141  -0.890   1.737  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.968  -2.819   0.724  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.520  -2.383  -0.166  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.701  -2.873  -1.488  1.00  0.00           H  
HETATM   36  H15 UNL     1      -6.209   1.291  -0.154  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   20
CONECT    3    4   25
CONECT    4    5   17
CONECT    5    6   16   26
CONECT    6    7   27   28
CONECT    7    8   13   29
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   30
CONECT   12   31
CONECT   13   14   16   32
CONECT   14   15   33   34
CONECT   15   35
CONECT   17   18   18   19
CONECT   19   20   20
CONECT   20   21
CONECT   21   36
END

HMDB0062560
     RDKit          3D
thymidine 3'-monophosphate
 36 37  0  0  0  0  0  0  0  0999 V2000
   -4.5929   -1.1995    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -0.1472    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -0.1421    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    0.8031    0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    0.7695    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    0.9327   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    0.3412   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.1056   -0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    0.7272   -0.8019 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.1238    2.1582   -0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    0.7589   -2.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.0631    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -0.7643    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -2.0740    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -1.9517   -1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -0.4186    1.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0104    1.7552   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.6470   -1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.7740   -0.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    0.8444   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    0.8766   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758   -2.0036    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.6392    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926   -0.7718    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -0.9295    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    1.5901    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    2.0057   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.3851   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    1.1106    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676    1.0796   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -0.8015    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8899    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.8190    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -2.3827   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -2.8735   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087    1.2914   -0.1536 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20  2  1  0
 16  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 21 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Thymidine 3'-monophosphoric acid	Generator

Chemical Formula

C₁₀H₁₅N₂O₈P

Average Molecular Weight

322.21

Monoisotopic Molecular Weight

322.056602449

IUPAC Name

{[5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC1=CN(C2CC(OP(O)(O)=O)C(CO)O2)C(=O)N=C1O

InChI Identifier

InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)

InChI Key

XXYIANZGUOSQHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Ribonucleoside 3'-phosphates

Sub Class

Not Available

Direct Parent

Ribonucleoside 3'-phosphates

Alternative Parents

Substituents

Ribonucleoside 3'-phosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Heteroaromatic compound
Vinylogous amide
Urea
Lactam
Oxacycle
Organoheterocyclic compound
Azacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	34.2 g/l	ALOGPS
LogP	-1.38	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-0.88	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	66.61 m³·mol⁻¹	ChemAxon
Polarizability	27.75 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]+	161.49	30932474
DeepCCS	[M-H]-	159.132	30932474
DeepCCS	[M-2H]-	193.124	30932474
DeepCCS	[M+Na]+	168.985	30932474
AllCCS	[M+H]+	170.1	32859911
AllCCS	[M+H-H2O]+	167.0	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	173.9	32859911
AllCCS	[M-H]-	165.5	32859911
AllCCS	[M+Na-2H]-	165.5	32859911
AllCCS	[M+HCOO]-	165.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
thymidine 3'-monophosphate	CC1=CN(C2CC(OP(O)(O)=O)C(CO)O2)C(=O)N=C1O	3432.6	Standard polar	33892256
thymidine 3'-monophosphate	CC1=CN(C2CC(OP(O)(O)=O)C(CO)O2)C(=O)N=C1O	2334.8	Standard non polar	33892256
thymidine 3'-monophosphate	CC1=CN(C2CC(OP(O)(O)=O)C(CO)O2)C(=O)N=C1O	2926.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
thymidine 3'-monophosphate,1TMS,isomer #1	CC1=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C)O2)C(=O)N=C1O	2883.8	Semi standard non polar	33892256
thymidine 3'-monophosphate,1TMS,isomer #2	CC1=CN(C2CC(OP(=O)(O)O)C(CO)O2)C(=O)N=C1O[Si](C)(C)C	2847.2	Semi standard non polar	33892256
thymidine 3'-monophosphate,1TMS,isomer #3	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO)O2)C(=O)N=C1O	2924.2	Semi standard non polar	33892256
thymidine 3'-monophosphate,2TMS,isomer #1	CC1=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2800.6	Semi standard non polar	33892256
thymidine 3'-monophosphate,2TMS,isomer #2	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O	2854.9	Semi standard non polar	33892256
thymidine 3'-monophosphate,2TMS,isomer #3	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C	2832.9	Semi standard non polar	33892256
thymidine 3'-monophosphate,2TMS,isomer #4	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C(=O)N=C1O	2878.4	Semi standard non polar	33892256
thymidine 3'-monophosphate,3TMS,isomer #1	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2787.6	Semi standard non polar	33892256
thymidine 3'-monophosphate,3TMS,isomer #1	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2793.7	Standard non polar	33892256
thymidine 3'-monophosphate,3TMS,isomer #1	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3552.5	Standard polar	33892256
thymidine 3'-monophosphate,3TMS,isomer #2	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O	2802.8	Semi standard non polar	33892256
thymidine 3'-monophosphate,3TMS,isomer #2	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O	2855.2	Standard non polar	33892256
thymidine 3'-monophosphate,3TMS,isomer #2	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O	3325.7	Standard polar	33892256
thymidine 3'-monophosphate,3TMS,isomer #3	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C	2807.0	Semi standard non polar	33892256
thymidine 3'-monophosphate,3TMS,isomer #3	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C	2836.9	Standard non polar	33892256
thymidine 3'-monophosphate,3TMS,isomer #3	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C	3439.3	Standard polar	33892256
thymidine 3'-monophosphate,4TMS,isomer #1	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2782.6	Semi standard non polar	33892256
thymidine 3'-monophosphate,4TMS,isomer #1	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	2846.4	Standard non polar	33892256
thymidine 3'-monophosphate,4TMS,isomer #1	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C	3192.0	Standard polar	33892256
thymidine 3'-monophosphate,1TBDMS,isomer #1	CC1=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3134.6	Semi standard non polar	33892256
thymidine 3'-monophosphate,1TBDMS,isomer #2	CC1=CN(C2CC(OP(=O)(O)O)C(CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3114.3	Semi standard non polar	33892256
thymidine 3'-monophosphate,1TBDMS,isomer #3	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O	3152.3	Semi standard non polar	33892256
thymidine 3'-monophosphate,2TBDMS,isomer #1	CC1=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3279.1	Semi standard non polar	33892256
thymidine 3'-monophosphate,2TBDMS,isomer #2	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3312.5	Semi standard non polar	33892256
thymidine 3'-monophosphate,2TBDMS,isomer #3	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3298.7	Semi standard non polar	33892256
thymidine 3'-monophosphate,2TBDMS,isomer #4	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O	3319.2	Semi standard non polar	33892256
thymidine 3'-monophosphate,3TBDMS,isomer #1	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3493.0	Semi standard non polar	33892256
thymidine 3'-monophosphate,3TBDMS,isomer #1	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3387.3	Standard non polar	33892256
thymidine 3'-monophosphate,3TBDMS,isomer #1	CC1=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3721.0	Standard polar	33892256
thymidine 3'-monophosphate,3TBDMS,isomer #2	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3473.1	Semi standard non polar	33892256
thymidine 3'-monophosphate,3TBDMS,isomer #2	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3426.6	Standard non polar	33892256
thymidine 3'-monophosphate,3TBDMS,isomer #2	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O	3568.1	Standard polar	33892256
thymidine 3'-monophosphate,3TBDMS,isomer #3	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3461.2	Semi standard non polar	33892256
thymidine 3'-monophosphate,3TBDMS,isomer #3	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3402.5	Standard non polar	33892256
thymidine 3'-monophosphate,3TBDMS,isomer #3	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3631.7	Standard polar	33892256
thymidine 3'-monophosphate,4TBDMS,isomer #1	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3620.3	Semi standard non polar	33892256
thymidine 3'-monophosphate,4TBDMS,isomer #1	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3539.3	Standard non polar	33892256
thymidine 3'-monophosphate,4TBDMS,isomer #1	CC1=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(=O)N=C1O[Si](C)(C)C(C)(C)C	3502.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - thymidine 3'-monophosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - thymidine 3'-monophosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - thymidine 3'-monophosphate 10V, Positive-QTOF	splash10-004i-1900000000-376d9661acd949aa5f6b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 20V, Positive-QTOF	splash10-004i-4900000000-2ca121420990c0d570d4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 40V, Positive-QTOF	splash10-004i-5900000000-85c0add6fe6d25f79669	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 10V, Negative-QTOF	splash10-00b9-7879000000-f2d4d94c6e0589742eed	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 20V, Negative-QTOF	splash10-004i-9221000000-9cb4a2738681959ef6f6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 40V, Negative-QTOF	splash10-004i-9000000000-3942671a394efc02ceae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 10V, Negative-QTOF	splash10-00fr-3009000000-84dd07935b45b789981e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 20V, Negative-QTOF	splash10-004i-9100000000-a3fa692d3a9860b60ce7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 40V, Negative-QTOF	splash10-004i-9000000000-682066f251119a97cba4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 10V, Positive-QTOF	splash10-00di-0209000000-7da33887ddcc3242321a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 20V, Positive-QTOF	splash10-004i-3921000000-b119c00ce08cc4b6e5ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - thymidine 3'-monophosphate 40V, Positive-QTOF	splash10-0a6s-5900000000-af0fcec648b34c0f85ef	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

5463

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

Not Available

Showing metabocard for thymidine 3'-monophosphate (HMDB0062560)

MOL for HMDB0062560 (thymidine 3'-monophosphate)

3D MOL for HMDB0062560 (thymidine 3'-monophosphate)

3D SDF for HMDB0062560 (thymidine 3'-monophosphate)

3D-SDF for HMDB0062560 (thymidine 3'-monophosphate)

PDB for HMDB0062560 (thymidine 3'-monophosphate)

3D PDB for HMDB0062560 (thymidine 3'-monophosphate)

SMILES for HMDB0062560 (thymidine 3'-monophosphate)

INCHI for HMDB0062560 (thymidine 3'-monophosphate)

Structure for HMDB0062560 (thymidine 3'-monophosphate)

3D Structure for HMDB0062560 (thymidine 3'-monophosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra