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

2021-09-11 18:34:53 UTC

Update Date

2021-09-26 23:14:01 UTC

HMDB ID

HMDB0257564

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione

Description

1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on 1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[(3r,4r,5r)-3-fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)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-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)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

HMDB0258029
     RDKit          3D
1-(2-Fluoro-5-methyl-beta-L-arabinofuranosyl)uracil
 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.9712    0.8417   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    1.2033   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    1.4781    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.1697   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.6960   -0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -0.3975   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.0847   -0.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.2546    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    0.5526    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    0.4875   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    0.7433   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.1484   -1.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -0.1257   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -0.4417   -2.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -1.0916    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -2.3622    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -0.3133    1.5764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.1246   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -1.2171    0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    0.0614   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    1.7514   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    0.6107    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    2.1524   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    2.2516    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.0490   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.0571   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.3023    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.8227    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    0.0982   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -2.3450    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.9973   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -2.0192    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18  4  1  0
 13  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 16 30  1  0
 18 31  1  0
 19 32  1  0
M  END

  Mrv1652309112120352D          

 19 20  0  0  0  0            999 V2000
   -1.0034   -3.0882    0.0000 C   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
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -0.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -0.5187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  4 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257564

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1OC(N2C=CC(=O)NC2=O)C(O)(F)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13FN2O6/c1-4(14)6-7(16)10(11,18)8(19-6)13-3-2-5(15)12-9(13)17/h2-4,6-8,14,16,18H,1H3,(H,12,15,17)

> <INCHI_KEY>
AAMQKKOFDRAULR-UHFFFAOYSA-N

> <FORMULA>
C10H13FN2O6

> <MOLECULAR_WEIGHT>
276.22

> <EXACT_MASS>
276.07576431

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.994761130895625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.4280203096666662

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.884730240483817

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.714221273040776

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0574925225944627

> <JCHEM_POLAR_SURFACE_AREA>
119.33000000000001

> <JCHEM_REFRACTIVITY>
57.07079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258029
     RDKit          3D
1-(2-Fluoro-5-methyl-beta-L-arabinofuranosyl)uracil
 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.9712    0.8417   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    1.2033   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    1.4781    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.1697   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.6960   -0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -0.3975   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.0847   -0.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.2546    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    0.5526    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    0.4875   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    0.7433   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.1484   -1.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -0.1257   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -0.4417   -2.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -1.0916    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -2.3622    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -0.3133    1.5764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.1246   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -1.2171    0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    0.0614   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    1.7514   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    0.6107    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    2.1524   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    2.2516    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.0490   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.0571   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.3023    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.8227    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    0.0982   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -2.3450    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.9973   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -2.0192    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18  4  1  0
 13  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 16 30  1  0
 18 31  1  0
 19 32  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      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.342  -5.926   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  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.044  -2.739   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.438  -1.312   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.653  -3.294   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.868  -5.276   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.578  -0.968   0.000  0.00  0.00           O+0
HETATM   17  F   UNK     0       2.090  -0.968   0.000  0.00  0.00           F+0
HETATM   18  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.285  -7.333   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   16   17                                             
CONECT    6    5    7    8                                                  
CONECT    7    6    3                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16    5                                                            
CONECT   17    5                                                            
CONECT   18    4                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0257564
HETATM    1  C1  UNL     1       2.921   1.767   0.481  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.746   0.452  -0.253  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.272   0.741  -1.516  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.804  -0.386   0.560  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.613   0.283   0.707  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.276  -0.352  -0.185  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.600   0.140  -0.102  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.734   1.477  -0.339  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.955   2.100  -0.294  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.088   1.360  -0.002  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.205   1.943   0.036  1.00  0.00           O  
HETATM   12  N2  UNL     1      -3.934   0.049   0.227  1.00  0.00           N  
HETATM   13  C8  UNL     1      -2.706  -0.533   0.174  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.598  -1.766   0.395  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.018  -1.775   0.091  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.485  -2.665  -0.870  1.00  0.00           O  
HETATM   17  F1  UNL     1      -0.250  -2.182   1.380  1.00  0.00           F  
HETATM   18  C10 UNL     1       1.523  -1.734  -0.034  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.101  -2.781   0.666  1.00  0.00           O  
HETATM   20  H1  UNL     1       3.693   2.357  -0.049  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.933   2.265   0.473  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.179   1.589   1.554  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.708  -0.096  -0.368  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.122   1.710  -1.674  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.313  -0.576   1.548  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.121  -0.115  -1.201  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.877   2.110  -0.574  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.069   3.176  -0.484  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.774  -0.519   0.448  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.032  -3.533  -0.739  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.783  -1.793  -1.103  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.768  -2.712   1.603  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   23
CONECT    3   24
CONECT    4    5   18   25
CONECT    5    6
CONECT    6    7   15   26
CONECT    7    8   13
CONECT    8    9    9   27
CONECT    9   10   28
CONECT   10   11   11   12
CONECT   12   13   29
CONECT   13   14   14
CONECT   15   16   17   18
CONECT   16   30
CONECT   18   19   31
CONECT   19   32
END

HMDB0258029
     RDKit          3D
1-(2-Fluoro-5-methyl-beta-L-arabinofuranosyl)uracil
 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.9712    0.8417   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    1.2033   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    1.4781    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    0.1697   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.6960   -0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -0.3975   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.0847   -0.5221 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.2546    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    0.5526    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    0.4875   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    0.7433   -0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.1484   -1.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -0.1257   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -0.4417   -2.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -1.0916    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -2.3622    0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -0.3133    1.5764 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.1246   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -1.2171    0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    0.0614   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585    1.7514   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    0.6107    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    2.1524   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    2.2516    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.0490   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -1.0571   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    0.3023    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    0.8227    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    0.0982   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -2.3450    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.9973   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -2.0192    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18  4  1  0
 13  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 12 29  1  0
 16 30  1  0
 18 31  1  0
 19 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃FN₂O₆

Average Molecular Weight

276.22

Monoisotopic Molecular Weight

276.07576431

IUPAC Name

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

Traditional Name

1-[3-fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione

CAS Registry Number

Not Available

SMILES

CC(O)C1OC(N2C=CC(=O)NC2=O)C(O)(F)C1O

InChI Identifier

InChI=1S/C10H13FN2O6/c1-4(14)6-7(16)10(11,18)8(19-6)13-3-2-5(15)12-9(13)17/h2-4,6-8,14,16,18H,1H3,(H,12,15,17)

InChI Key

AAMQKKOFDRAULR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Hydroxypyrimidine
Pyrimidone
Hydropyrimidine
Pyrimidine
Oxolane
Heteroaromatic compound
Secondary alcohol
Halohydrin
Fluorohydrin
Organoheterocyclic compound
Azacycle
Oxacycle
Alkyl fluoride
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Organic nitrogen compound
Alkyl halide
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	-0.14	ALOGPS
logP	-1.4	ChemAxon
logS	-0.43	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.07 m³·mol⁻¹	ChemAxon
Polarizability	23.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.579	30932474
DeepCCS	[M-H]-	153.221	30932474
DeepCCS	[M-2H]-	186.254	30932474
DeepCCS	[M+Na]+	161.672	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #2	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O	2432.8	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #2	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O	2269.5	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #2	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O	3150.0	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O	2414.8	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O	2338.3	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O	3169.5	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O	2473.7	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O	2359.8	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O	2801.9	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #2	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O[Si](C)(C)C	2431.3	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #2	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O[Si](C)(C)C	2351.4	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #2	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O[Si](C)(C)C	2738.9	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #3	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O	2448.1	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #3	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O	2420.3	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #3	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O	2837.0	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #4	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2459.1	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #4	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2368.7	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #4	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2805.8	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #5	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O	2462.4	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #5	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O	2410.0	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #5	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O	2928.3	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #6	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C	2451.9	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #6	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C	2407.9	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TMS,isomer #6	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C	2851.9	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2432.9	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2410.0	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2516.6	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #2	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O	2484.7	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #2	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O	2459.6	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #2	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O	2612.6	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #3	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C	2464.2	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #3	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C	2442.6	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #3	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C	2555.8	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2467.8	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2462.8	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2604.9	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,4TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2467.5	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,4TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2494.2	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,4TMS,isomer #1	CC(O[Si](C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C)C2=O)C(F)(O[Si](C)(C)C)C1O[Si](C)(C)C	2359.2	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O	2651.2	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O	2503.1	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O	3109.7	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #2	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	2667.2	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #2	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	2497.2	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #2	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	3185.7	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #3	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	2629.5	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #3	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	2486.3	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #3	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	3133.6	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O	2623.7	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O	2515.5	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,1TBDMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O	3168.0	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	2929.2	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	2777.8	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	2969.2	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	2900.2	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	2755.6	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	2936.5	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O	2895.7	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O	2787.3	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O	2985.1	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #4	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2890.9	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #4	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2777.1	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #4	CC(O)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2965.7	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #5	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	2900.1	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #5	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	2787.3	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #5	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	3017.5	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #6	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	2888.2	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #6	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	2772.0	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,2TBDMS,isomer #6	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	2978.5	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3120.8	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2984.7	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)[NH]C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2824.0	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	3163.4	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	3017.7	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O	2852.3	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	3150.5	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	2994.0	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(O)(F)C1O[Si](C)(C)C(C)(C)C	2815.5	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3123.5	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3014.1	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,3TBDMS,isomer #4	CC(O)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2836.4	Standard polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3345.8	Semi standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3193.1	Standard non polar	33892256
1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1OC(N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C(F)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2760.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6v-9200000000-0c46fb037e23e9ae2b67	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)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-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)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-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione GC-MS (TMS_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

11332312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22316431

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-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione (HMDB0257564)

MOL for HMDB0257564 (1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione)

3D MOL for HMDB0257564 (1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione)

3D SDF for HMDB0257564 (1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione)

3D-SDF for HMDB0257564 (1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione)

PDB for HMDB0257564 (1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione)

3D PDB for HMDB0257564 (1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione)

SMILES for HMDB0257564 (1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione)

INCHI for HMDB0257564 (1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione)

Structure for HMDB0257564 (1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione)

3D Structure for HMDB0257564 (1-[(3R,4R,5R)-3-Fluoro-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra