Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:48:08 UTC

Update Date

2021-09-26 22:56:05 UTC

HMDB ID

HMDB0246790

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

Description

5-fluoro-4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one 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 5-fluoro-4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-fluoro-1-[(2r,4r,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-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 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-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

HMDB0246790
     RDKit          3D
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimi...
 28 29  0  0  0  0  0  0  0  0999 V2000
    5.1474    0.4795    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    0.2457    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    1.2560   -0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    0.9676   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.9058   -0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.2879   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -0.6031   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.3471    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -0.5706    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -1.2426    0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    0.7139   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    1.2948   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    1.4524    0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    0.5101   -1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.2966   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.0637    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.0634    0.5739 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.2537   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -1.2632   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -2.4118    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.2213    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -0.3848    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.6840   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    1.4518    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    0.6081   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    2.3128   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    2.3175    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -2.3294   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
M  END


  Mrv1533004261514442D          

 17 18  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
   -0.7145    1.2375    0.0000 F   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
    0.1526   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246790

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CC1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)

> <INCHI_KEY>
ODKNJVUHOIMIIZ-UHFFFAOYSA-N

> <FORMULA>
C9H11FN2O5

> <MOLECULAR_WEIGHT>
246.194

> <EXACT_MASS>
246.065199625

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.286326770493766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.3151611686666662

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907877654313868

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078643056854242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835982375358

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
51.257799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
floxuridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246790
     RDKit          3D
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimi...
 28 29  0  0  0  0  0  0  0  0999 V2000
    5.1474    0.4795    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    0.2457    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    1.2560   -0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    0.9676   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.9058   -0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.2879   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -0.6031   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.3471    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -0.5706    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -1.2426    0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    0.7139   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    1.2948   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    1.4524    0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    0.5101   -1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.2966   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.0637    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.0634    0.5739 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.2537   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -1.2632   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -2.4118    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.2213    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -0.3848    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.6840   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    1.4518    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    0.6081   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    2.3128   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    2.3175    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -2.3294   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         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  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM   15  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.285  -7.333   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14    8                                                            
CONECT   15    3   16                                                       
CONECT   16   15                                                            
CONECT   17    2                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0246791
HETATM    1  O1  UNL     1       5.309  -0.077  -0.896  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.103  -0.131  -0.507  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.134  -0.363  -1.410  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.836  -0.430  -1.053  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.914  -0.650  -1.902  1.00  0.00           O  
HETATM    6  N2  UNL     1       1.457  -0.268   0.218  1.00  0.00           N  
HETATM    7  C3  UNL     1       0.082  -0.330   0.651  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.550   1.061   0.689  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.019   0.689   0.758  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.806   1.597   0.065  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.026  -0.677   0.136  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.918  -0.608  -1.102  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.217  -0.305  -0.754  1.00  0.00           O  
HETATM   14  O5  UNL     1      -0.740  -0.979  -0.240  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.395  -0.035   1.145  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.743   0.041   0.814  1.00  0.00           C  
HETATM   17  F1  UNL     1       4.693   0.278   1.756  1.00  0.00           F  
HETATM   18  H1  UNL     1       3.381  -0.499  -2.428  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.042  -0.813   1.627  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.293   1.550  -0.285  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.216   1.644   1.562  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.287   0.655   1.837  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.485   2.501   0.309  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.448  -1.434   0.852  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.535   0.193  -1.757  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.920  -1.586  -1.641  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.753  -1.130  -0.644  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.125   0.105   2.203  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   18
CONECT    4    5    5    6
CONECT    6    7   15
CONECT    7    8   14   19
CONECT    8    9   20   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   14   24
CONECT   12   13   25   26
CONECT   13   27
CONECT   15   16   16   28
CONECT   16   17
END

HMDB0246790
     RDKit          3D
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimi...
 28 29  0  0  0  0  0  0  0  0999 V2000
    5.1474    0.4795    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    0.2457    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    1.2560   -0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    0.9676   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.9058   -0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.2879   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -0.6031   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.3471    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -0.5706    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -1.2426    0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    0.7139   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    1.2948   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    1.4524    0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    0.5101   -1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -1.2966   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.0637    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -2.0634    0.5739 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.2537   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -1.2632   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -2.4118    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.2213    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -0.3848    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -1.6840   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    1.4518    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    0.6081   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    2.3128   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    2.3175    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -2.3294   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  3 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₁FN₂O₅

Average Molecular Weight

246.194

Monoisotopic Molecular Weight

246.065199625

IUPAC Name

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

Traditional Name

floxuridine

CAS Registry Number

Not Available

SMILES

OCC1OC(CC1O)N1C=C(F)C(=O)NC1=O

InChI Identifier

InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)

InChI Key

ODKNJVUHOIMIIZ-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
Halopyrimidine
Hydroxypyrimidine
Pyrimidone
Aryl fluoride
Aryl halide
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-1.3	ChemAxon
logS	-0.78	ALOGPS
pKa (Strongest Acidic)	8.08	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	51.26 m³·mol⁻¹	ChemAxon
Polarizability	21.29 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]+	147.632	30932474
DeepCCS	[M-H]-	145.274	30932474
DeepCCS	[M-2H]-	180.142	30932474
DeepCCS	[M+Na]+	155.246	30932474
AllCCS	[M+H]+	153.7	32859911
AllCCS	[M+H-H2O]+	149.9	32859911
AllCCS	[M+NH4]+	157.3	32859911
AllCCS	[M+Na]+	158.3	32859911
AllCCS	[M-H]-	151.5	32859911
AllCCS	[M+Na-2H]-	151.4	32859911
AllCCS	[M+HCOO]-	151.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O	2204.2	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O	2022.4	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O	3161.0	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(F)C(=O)[NH]C2=O)OC1CO	2235.6	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(F)C(=O)[NH]C2=O)OC1CO	2067.4	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(F)C(=O)[NH]C2=O)OC1CO	3129.8	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C(F)=CN(C2CC(O)C(CO)O2)C1=O	2195.1	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C(F)=CN(C2CC(O)C(CO)O2)C1=O	2095.9	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C(F)=CN(C2CC(O)C(CO)O2)C1=O	3478.5	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O[Si](C)(C)C	2259.2	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O[Si](C)(C)C	2114.1	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O[Si](C)(C)C	2682.8	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C)C2=O)CC1O	2260.8	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C)C2=O)CC1O	2184.5	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C)C2=O)CC1O	2907.8	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(F)C(=O)N([Si](C)(C)C)C2=O)OC1CO	2271.2	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(F)C(=O)N([Si](C)(C)C)C2=O)OC1CO	2215.2	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TMS,isomer #3	C[Si](C)(C)OC1CC(N2C=C(F)C(=O)N([Si](C)(C)C)C2=O)OC1CO	2863.6	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C)C2=O)CC1O[Si](C)(C)C	2302.4	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C)C2=O)CC1O[Si](C)(C)C	2260.0	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C)C2=O)CC1O[Si](C)(C)C	2469.0	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O	2490.8	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O	2237.0	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O	3208.1	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(F)C(=O)[NH]C2=O)OC1CO	2503.2	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(F)C(=O)[NH]C2=O)OC1CO	2286.3	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(F)C(=O)[NH]C2=O)OC1CO	3171.8	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(F)=CN(C2CC(O)C(CO)O2)C1=O	2444.7	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(F)=CN(C2CC(O)C(CO)O2)C1=O	2301.8	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(F)=CN(C2CC(O)C(CO)O2)C1=O	3339.8	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O[Si](C)(C)C(C)(C)C	2737.8	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O[Si](C)(C)C(C)(C)C	2577.3	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)[NH]C2=O)CC1O[Si](C)(C)C(C)(C)C	2867.5	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	2721.9	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	2621.8	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O	2980.6	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1CO	2741.1	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1CO	2635.2	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)OC1CO	2940.5	Standard polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O[Si](C)(C)C(C)(C)C	2982.9	Semi standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O[Si](C)(C)C(C)(C)C	2895.1	Standard non polar	33892256
5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C2=O)CC1O[Si](C)(C)C(C)(C)C	2775.4	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-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0036-9340000000-625fd93cccce9bbf8234	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-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 - 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-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 - 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-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 - 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 10V, Positive-QTOF	splash10-000t-0590000000-8342a1e97df40065538f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 20V, Positive-QTOF	splash10-001i-6910000000-971c4cc98bc9ce3fbe7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 40V, Positive-QTOF	splash10-053r-3900000000-9ea95daa1bfdf562eb70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 10V, Negative-QTOF	splash10-002b-0290000000-39ab94dde23863db307a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 20V, Negative-QTOF	splash10-054o-5920000000-270199a759ef06b114d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 40V, Negative-QTOF	splash10-0006-9200000000-9b01480adc18daeaf8a5	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3246

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione (HMDB0246790)

MOL for HMDB0246790 (5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

3D MOL for HMDB0246790 (5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

3D SDF for HMDB0246790 (5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

3D-SDF for HMDB0246790 (5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

PDB for HMDB0246790 (5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

3D PDB for HMDB0246790 (5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

SMILES for HMDB0246790 (5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

INCHI for HMDB0246790 (5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

Structure for HMDB0246790 (5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

3D Structure for HMDB0246790 (5-Fluoro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra