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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:36:15 UTC

Update Date

2021-09-26 22:54:04 UTC

HMDB ID

HMDB0245541

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

Description

1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione, also known as 2',2'-dfdu or 2',2'-difluorodeoxyuridine, 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 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[(4r,5r)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 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

HMDB0245541
     RDKit          3D
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4...
 28 29  0  0  0  0  0  0  0  0999 V2000
    5.2055    0.5665    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.4131    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.2787   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    0.1122   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    0.0809    0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.0870    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    0.6953   -0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.2352   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    0.9819    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    2.3451   -0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -1.2419   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -1.5810    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -1.4810   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -1.7172   -1.7276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -2.4523    0.4384 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    0.2167    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    0.1933    2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    0.3791    1.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.3070   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.0054   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.0629    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    0.3942   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    0.8704    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    0.6056    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    2.6467   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -1.8503   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.4638    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    0.4845    2.4059 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
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
 13  6  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 18 28  1  0
M  END


  Mrv1652309112100362D          

 18 19  0  0  0  0            999 V2000
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    3.0089    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    3.0089    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245541

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(N2C=CC(=O)NC2=O)C(F)(F)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)

> <INCHI_KEY>
FIRDBEQIJQERSE-UHFFFAOYSA-N

> <FORMULA>
C9H10F2N2O5

> <MOLECULAR_WEIGHT>
264.185

> <EXACT_MASS>
264.055777756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.525196487032787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-1.0842644853333332

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.544200323046436

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.88585426391605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983187674470142

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
51.271100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245541
     RDKit          3D
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4...
 28 29  0  0  0  0  0  0  0  0999 V2000
    5.2055    0.5665    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.4131    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.2787   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    0.1122   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    0.0809    0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.0870    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    0.6953   -0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.2352   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    0.9819    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    2.3451   -0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -1.2419   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -1.5810    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -1.4810   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -1.7172   -1.7276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -2.4523    0.4384 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    0.2167    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    0.1933    2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    0.3791    1.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.3070   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.0054   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.0629    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    0.3942   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    0.8704    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    0.6056    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    2.6467   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -1.8503   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.4638    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    0.4845    2.4059 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
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
 13  6  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 18 28  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      -6.963   5.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.499   5.352   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.179   3.846   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.323   2.815   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.003   1.309   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -7.788   3.291   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.108   4.797   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.573   5.273   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.238   1.905   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.793   0.659   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.739   0.820   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.242   3.846   0.000  0.00  0.00           O+0
HETATM   17  F   UNK     0      -3.224   5.617   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -1.712   5.617   0.000  0.00  0.00           F+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   13                                                  
CONECT   10    9   11   17   18                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0245541
HETATM    1  O1  UNL     1       5.205   0.566   0.532  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.952   0.413   0.395  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.401   0.279  -0.864  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.024   0.112  -0.978  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.239   0.081   0.092  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.179  -0.087   0.037  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.816   0.695  -0.893  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.128   0.235  -0.825  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.932   0.982   0.213  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.992   2.345  -0.059  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.089  -1.242  -0.573  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.662  -1.581   0.648  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.575  -1.481  -0.459  1.00  0.00           C  
HETATM   14  F1  UNL     1      -0.100  -1.717  -1.728  1.00  0.00           F  
HETATM   15  F2  UNL     1      -0.276  -2.452   0.438  1.00  0.00           F  
HETATM   16  C9  UNL     1       1.825   0.217   1.303  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.115   0.193   2.360  1.00  0.00           O  
HETATM   18  N2  UNL     1       3.150   0.379   1.454  1.00  0.00           N  
HETATM   19  H1  UNL     1       4.059   0.307  -1.723  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.579   0.005  -1.964  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.648   0.063   1.007  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.576   0.394  -1.819  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.506   0.870   1.227  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.969   0.606   0.187  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.142   2.647  -0.430  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.515  -1.850  -1.390  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.043  -1.464   1.407  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.598   0.484   2.406  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6   16
CONECT    6    7   13   21
CONECT    7    8
CONECT    8    9   11   22
CONECT    9   10   23   24
CONECT   10   25
CONECT   11   12   13   26
CONECT   12   27
CONECT   13   14   15
CONECT   16   17   17   18
CONECT   18   28
END

HMDB0245541
     RDKit          3D
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4...
 28 29  0  0  0  0  0  0  0  0999 V2000
    5.2055    0.5665    0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    0.4131    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.2787   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    0.1122   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    0.0809    0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.0870    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    0.6953   -0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.2352   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    0.9819    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    2.3451   -0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -1.2419   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -1.5810    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -1.4810   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -1.7172   -1.7276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -2.4523    0.4384 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    0.2167    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    0.1933    2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    0.3791    1.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.3070   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.0054   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.0629    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    0.3942   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    0.8704    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    0.6056    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    2.6467   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -1.8503   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -1.4638    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    0.4845    2.4059 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
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
 13  6  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 18 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2',2'-DFdU	MeSH
2',2'-Difluorodeoxyuridine	MeSH

Chemical Formula

C₉H₁₀F₂N₂O₅

Average Molecular Weight

264.185

Monoisotopic Molecular Weight

264.055777756

IUPAC Name

1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione

CAS Registry Number

Not Available

SMILES

OCC1OC(N2C=CC(=O)NC2=O)C(F)(F)C1O

InChI Identifier

InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)

InChI Key

FIRDBEQIJQERSE-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
Hydropyrimidine
Pyrimidine
Oxolane
Heteroaromatic compound
Vinylogous amide
Fluorohydrin
Halohydrin
Lactam
Secondary alcohol
Urea
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Organic nitrogen compound
Alkyl fluoride
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.1	ALOGPS
logP	-1.1	ChemAxon
logS	-0.62	ALOGPS
pKa (Strongest Acidic)	9.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.27 m³·mol⁻¹	ChemAxon
Polarizability	21.53 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]+	154.0	30932474
DeepCCS	[M-H]-	151.642	30932474
DeepCCS	[M-2H]-	184.537	30932474
DeepCCS	[M+Na]+	160.093	30932474
AllCCS	[M+H]+	157.3	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	160.7	32859911
AllCCS	[M+Na]+	161.7	32859911
AllCCS	[M-H]-	153.0	32859911
AllCCS	[M+Na-2H]-	152.8	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione	OCC1OC(N2C=CC(=O)NC2=O)C(F)(F)C1O	1881.4	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione	OCC1OC(N2C=CC(=O)NC2=O)C(F)(F)C1O	1881.3	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione	OCC1OC(N2C=CC(=O)NC2=O)C(F)(F)C1O	2217.0	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione	OCC1OC(N2C=CC(=O)NC2=O)C(F)(F)C1O	2216.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O	2224.4	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O	2099.0	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O	2610.7	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)[NH]C2=O)C1(F)F	2235.2	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)[NH]C2=O)C1(F)F	2070.3	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)[NH]C2=O)C1(F)F	2572.3	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C=CN(C2OC(CO)C(O)C2(F)F)C1=O	2255.2	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C=CN(C2OC(CO)C(O)C2(F)F)C1=O	2146.0	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C=CN(C2OC(CO)C(O)C2(F)F)C1=O	2719.7	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O[Si](C)(C)C	2224.2	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O[Si](C)(C)C	2166.0	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O[Si](C)(C)C	2298.4	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(F)C1O	2246.5	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(F)C1O	2243.4	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(F)C1O	2423.2	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C1(F)F	2259.1	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C1(F)F	2223.1	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C1(F)F	2361.0	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(F)C1O[Si](C)(C)C	2228.8	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(F)C1O[Si](C)(C)C	2287.4	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(F)C1O[Si](C)(C)C	2137.8	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O	2457.1	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O	2311.7	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O	2727.2	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)[NH]C2=O)C1(F)F	2470.9	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)[NH]C2=O)C1(F)F	2285.5	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)[NH]C2=O)C1(F)F	2683.4	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C=CN(C2OC(CO)C(O)C2(F)F)C1=O	2439.6	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C=CN(C2OC(CO)C(O)C2(F)F)C1=O	2322.6	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C=CN(C2OC(CO)C(O)C2(F)F)C1=O	2757.8	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O[Si](C)(C)C(C)(C)C	2666.1	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O[Si](C)(C)C(C)(C)C	2581.4	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)[NH]C2=O)C(F)(F)C1O[Si](C)(C)C(C)(C)C	2555.3	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(F)C1O	2681.3	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(F)C1O	2608.9	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(F)C1O	2611.4	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C1(F)F	2687.5	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C1(F)F	2586.7	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C1(F)F	2544.4	Standard polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(F)C1O[Si](C)(C)C(C)(C)C	2917.1	Semi standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(F)C1O[Si](C)(C)C(C)(C)C	2830.4	Standard non polar	33892256
1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(F)C1O[Si](C)(C)C(C)(C)C	2477.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9210000000-8261174b8def291d0825	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 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 - 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 10V, Positive-QTOF	splash10-014i-0390000000-9b36133014452a8109f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 20V, Positive-QTOF	splash10-03di-9700000000-570d383bc6cda3a8e89d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 40V, Positive-QTOF	splash10-03di-5900000000-74f7bdbe4659067a96be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 10V, Negative-QTOF	splash10-03di-0390000000-f38a698a55a2b5a8b4ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 20V, Negative-QTOF	splash10-0006-3980000000-4f2ee815fe0768031dbb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 40V, Negative-QTOF	splash10-0006-9300000000-025dc248dcc976cdbe64	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

11573692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13922189

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 1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (HMDB0245541)

MOL for HMDB0245541 (1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione)

3D MOL for HMDB0245541 (1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione)

3D SDF for HMDB0245541 (1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione)

3D-SDF for HMDB0245541 (1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione)

PDB for HMDB0245541 (1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione)

3D PDB for HMDB0245541 (1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione)

SMILES for HMDB0245541 (1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione)

INCHI for HMDB0245541 (1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione)

Structure for HMDB0245541 (1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione)

3D Structure for HMDB0245541 (1-[(4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra