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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:10:07 UTC

Update Date

2021-09-26 23:14:39 UTC

HMDB ID

HMDB0258001

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5'-Fluoro-2'-deoxyuridine monophosphate

Description

5'-Fluoro-2'-deoxyuridine 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 5'-Fluoro-2'-deoxyuridine monophosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5'-fluoro-2'-deoxyuridine monophosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5'-Fluoro-2'-deoxyuridine 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

HMDB0258001
     RDKit          3D
5'-Fluoro-2'-deoxyuridine monophosphate
 33 34  0  0  0  0  0  0  0  0999 V2000
   -6.1170   -0.9738    1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.6933    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.1786    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    0.1332    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.0607    0.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.2272   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    1.0730    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.9535   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.9705   -1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -0.3480   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.2741   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -2.4846   -1.3012 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.7466   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -0.4417    0.2118 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6628   -0.8090    1.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    1.2168    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -1.3311    0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.8912   -0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -0.5665   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -0.7664   -1.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -0.8757   -0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.0180    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.5346    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    0.7361   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.5514    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    2.1024    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.9797    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.8075   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.2232   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -1.3775    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    1.3759    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389   -1.5857   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -1.2696   -0.9443 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 18  6  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 16 31  1  0
 17 32  1  0
 21 33  1  0
M  END


  Mrv1652309112121102D          

 21 22  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 O   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
    0.1526   -3.9282    0.0000 F   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
 14 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258001

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(OC1C(F)OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12FN2O8P/c10-8(20-21(16,17)18)7-4(13)3-6(19-7)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)

> <INCHI_KEY>
WQMPWGLKDUGWNR-UHFFFAOYSA-N

> <FORMULA>
C9H12FN2O8P

> <MOLECULAR_WEIGHT>
326.173

> <EXACT_MASS>
326.031530515

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.903730363509545

> <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](fluoro)methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.2420632026666665

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.540733674437808

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4726241676655234

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2843223418285206

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
61.5768

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258001
     RDKit          3D
5'-Fluoro-2'-deoxyuridine monophosphate
 33 34  0  0  0  0  0  0  0  0999 V2000
   -6.1170   -0.9738    1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.6933    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.1786    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    0.1332    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.0607    0.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.2272   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    1.0730    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.9535   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.9705   -1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -0.3480   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.2741   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -2.4846   -1.3012 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.7466   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -0.4417    0.2118 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6628   -0.8090    1.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    1.2168    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -1.3311    0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.8912   -0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -0.5665   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -0.7664   -1.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -0.8757   -0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.0180    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.5346    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    0.7361   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.5514    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    2.1024    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.9797    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.8075   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.2232   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -1.3775    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    1.3759    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389   -1.5857   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -1.2696   -0.9443 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 18  6  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 16 31  1  0
 17 32  1  0
 21 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  O   UNK     0      -3.683  -8.257   0.000  0.00  0.00           O+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  F   UNK     0       0.285  -7.333   0.000  0.00  0.00           F+0
HETATM   21  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   21                                                  
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   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   14                                                            
CONECT   21    2                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0258001
HETATM    1  O1  UNL     1      -6.117  -0.974   1.414  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.955  -0.693   0.989  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.010  -0.179   1.847  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.727   0.133   1.387  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.394  -0.061   0.114  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.114   0.227  -0.443  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.238   1.073   0.454  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.081   0.953  -0.321  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.110   1.970  -1.280  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.898  -0.348  -1.034  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.040  -1.274  -0.673  1.00  0.00           C  
HETATM   12  F1  UNL     1       1.807  -2.485  -1.301  1.00  0.00           F  
HETATM   13  O3  UNL     1       3.248  -0.747  -1.060  1.00  0.00           O  
HETATM   14  P1  UNL     1       4.299  -0.442   0.212  1.00  0.00           P  
HETATM   15  O4  UNL     1       3.663  -0.809   1.540  1.00  0.00           O  
HETATM   16  O5  UNL     1       4.682   1.217   0.279  1.00  0.00           O  
HETATM   17  O6  UNL     1       5.735  -1.331   0.046  1.00  0.00           O  
HETATM   18  O7  UNL     1      -0.313  -0.891  -0.639  1.00  0.00           O  
HETATM   19  C9  UNL     1      -3.340  -0.566  -0.706  1.00  0.00           C  
HETATM   20  O8  UNL     1      -3.058  -0.766  -1.935  1.00  0.00           O  
HETATM   21  N2  UNL     1      -4.584  -0.876  -0.289  1.00  0.00           N  
HETATM   22  H1  UNL     1      -4.277  -0.018   2.890  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.992   0.535   2.058  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.197   0.736  -1.422  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.053   0.551   1.427  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.571   2.102   0.557  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.943   0.980   0.354  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.801   1.808  -1.963  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.847  -0.223  -2.154  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.044  -1.378   0.426  1.00  0.00           H  
HETATM   31  H10 UNL     1       5.210   1.376   1.094  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.839  -1.586  -0.921  1.00  0.00           H  
HETATM   33  H12 UNL     1      -5.308  -1.270  -0.944  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4    4   22
CONECT    4    5   23
CONECT    5    6   19
CONECT    6    7   18   24
CONECT    7    8   25   26
CONECT    8    9   10   27
CONECT    9   28
CONECT   10   11   18   29
CONECT   11   12   13   30
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   31
CONECT   17   32
CONECT   19   20   20   21
CONECT   21   33
END

HMDB0258001
     RDKit          3D
5'-Fluoro-2'-deoxyuridine monophosphate
 33 34  0  0  0  0  0  0  0  0999 V2000
   -6.1170   -0.9738    1.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551   -0.6933    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.1786    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    0.1332    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.0607    0.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.2272   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    1.0730    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    0.9535   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.9705   -1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -0.3480   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.2741   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -2.4846   -1.3012 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.7466   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -0.4417    0.2118 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.6628   -0.8090    1.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    1.2168    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -1.3311    0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.8912   -0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -0.5665   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -0.7664   -1.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -0.8757   -0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.0180    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.5346    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    0.7361   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.5514    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    2.1024    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.9797    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.8075   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.2232   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -1.3775    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    1.3759    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389   -1.5857   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -1.2696   -0.9443 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 18  6  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 16 31  1  0
 17 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5'-Fluoro-2'-deoxyuridine monophosphoric acid	Generator
{fluoro[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonate	HMDB

Chemical Formula

C₉H₁₂FN₂O₈P

Average Molecular Weight

326.173

Monoisotopic Molecular Weight

326.031530515

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1CC(OC1C(F)OP(O)(O)=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C9H12FN2O8P/c10-8(20-21(16,17)18)7-4(13)3-6(19-7)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)

InChI Key

WQMPWGLKDUGWNR-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
Pyrimidone
Monoalkyl phosphate
Hydroxypyrimidine
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Heteroaromatic compound
Oxolane
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alkyl halide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Alkyl fluoride
Organohalogen compound
Organic oxygen compound
Alcohol
Organic oxide
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	-1.3	ALOGPS
logP	-1.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.47	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.58 m³·mol⁻¹	ChemAxon
Polarizability	25.9 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]+	161.865	30932474
DeepCCS	[M-H]-	159.507	30932474
DeepCCS	[M-2H]-	192.393	30932474
DeepCCS	[M+Na]+	167.958	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.65 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2713 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	461.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	61.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	50.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	298.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	259.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	767.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	582.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	75.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	676.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	154.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	671.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	332.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	377.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-Fluoro-2'-deoxyuridine monophosphate	OC1CC(OC1C(F)OP(O)(O)=O)N1C=CC(=O)NC1=O	3423.8	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate	OC1CC(OC1C(F)OP(O)(O)=O)N1C=CC(=O)NC1=O	2122.5	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate	OC1CC(OC1C(F)OP(O)(O)=O)N1C=CC(=O)NC1=O	2902.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C	2755.5	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C	2655.8	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C	3335.5	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1C(F)OP(=O)(O)O	2748.4	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1C(F)OP(=O)(O)O	2745.3	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1C(F)OP(=O)(O)O	3461.5	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	2734.4	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	2692.4	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C	3274.0	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O	2795.6	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O	2719.1	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O	3454.0	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2692.9	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2716.8	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3000.7	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C	2768.9	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C	2745.7	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C	3114.9	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	2742.4	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	2801.7	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)CC1O)O[Si](C)(C)C	3089.4	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2746.1	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2788.8	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,4TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C)C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2851.1	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3194.6	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3072.2	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3493.3	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1C(F)OP(=O)(O)O	3205.8	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1C(F)OP(=O)(O)O	3149.7	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1C(F)OP(=O)(O)O	3526.4	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3157.1	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3078.1	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)[NH]C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3464.5	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	3207.1	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	3104.9	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	3542.3	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3338.1	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3280.9	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)[NH]C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3271.5	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3427.1	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3321.8	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1C(F)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3309.4	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3401.0	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3336.3	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC(F)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O)O[Si](C)(C)C(C)(C)C	3306.2	Standard polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3583.6	Semi standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3479.5	Standard non polar	33892256
5'-Fluoro-2'-deoxyuridine monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1C(F)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3182.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Fluoro-2'-deoxyuridine monophosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9200000000-54a226cee03442ef4d43	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Fluoro-2'-deoxyuridine monophosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Fluoro-2'-deoxyuridine monophosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Fluoro-2'-deoxyuridine monophosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Fluoro-2'-deoxyuridine monophosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Fluoro-2'-deoxyuridine monophosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Fluoro-2'-deoxyuridine monophosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Fluoro-2'-deoxyuridine 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

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

156963673

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 5'-Fluoro-2'-deoxyuridine monophosphate (HMDB0258001)

MOL for HMDB0258001 (5'-Fluoro-2'-deoxyuridine monophosphate)

3D MOL for HMDB0258001 (5'-Fluoro-2'-deoxyuridine monophosphate)

3D SDF for HMDB0258001 (5'-Fluoro-2'-deoxyuridine monophosphate)

3D-SDF for HMDB0258001 (5'-Fluoro-2'-deoxyuridine monophosphate)

PDB for HMDB0258001 (5'-Fluoro-2'-deoxyuridine monophosphate)

3D PDB for HMDB0258001 (5'-Fluoro-2'-deoxyuridine monophosphate)

SMILES for HMDB0258001 (5'-Fluoro-2'-deoxyuridine monophosphate)

INCHI for HMDB0258001 (5'-Fluoro-2'-deoxyuridine monophosphate)

Structure for HMDB0258001 (5'-Fluoro-2'-deoxyuridine monophosphate)

3D Structure for HMDB0258001 (5'-Fluoro-2'-deoxyuridine monophosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra