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Showing metabocard for 6-Hydroxy-5-fluorocytosine (HMDB0247069)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:05:10 UTC
Update Date2021-09-26 22:56:32 UTC
HMDB IDHMDB0247069
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Hydroxy-5-fluorocytosine
Description6-Hydroxy-5-fluorocytosine belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 6-Hydroxy-5-fluorocytosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-hydroxy-5-fluorocytosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Hydroxy-5-fluorocytosine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247069 (6-Hydroxy-5-fluorocytosine)


  Mrv1652309112102052D          

 10 10  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
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3D MOL for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

HMDB0247069
     RDKit          3D
6-Hydroxy-5-fluorocytosine
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.1765   -0.2602    0.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -0.1088    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -1.1873   -0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -1.0612   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -2.0657   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    0.1475   -0.6095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    1.2811   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    2.4159   -0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    1.1122    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    2.2191    0.5279 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -0.6083    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -0.0187    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -2.1370   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    0.2714   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9  2  2  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
M  END
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3D SDF for HMDB0247069 (6-Hydroxy-5-fluorocytosine)


  Mrv1652309112102052D          

 10 10  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247069

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(F)C(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4FN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)

> <INCHI_KEY>
WTSJNKDJPYBJFH-UHFFFAOYSA-N

> <FORMULA>
C4H4FN3O2

> <MOLECULAR_WEIGHT>
145.093

> <EXACT_MASS>
145.028754544

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.867760330885595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.1570474336666665

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.664998132634192

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.07812722608863

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173270300430078

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
39.108200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-5-fluoro-1,3-dihydropyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

HMDB0247069
     RDKit          3D
6-Hydroxy-5-fluorocytosine
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.1765   -0.2602    0.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -0.1088    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -1.1873   -0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -1.0612   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -2.0657   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    0.1475   -0.6095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    1.2811   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    2.4159   -0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    1.1122    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    2.2191    0.5279 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -0.6083    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -0.0187    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -2.1370   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    0.2714   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9  2  2  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   10  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    2                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

COMPND    HMDB0247069
HETATM    1  N1  UNL     1       2.176  -0.260   0.754  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.839  -0.109   0.288  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.110  -1.187  -0.071  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.169  -1.061  -0.517  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.852  -2.066  -0.853  1.00  0.00           O  
HETATM    6  N3  UNL     1      -1.734   0.147  -0.610  1.00  0.00           N  
HETATM    7  C3  UNL     1      -1.070   1.281  -0.269  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.610   2.416  -0.359  1.00  0.00           O  
HETATM    9  C4  UNL     1       0.222   1.112   0.179  1.00  0.00           C  
HETATM   10  F1  UNL     1       0.916   2.219   0.528  1.00  0.00           F  
HETATM   11  H1  UNL     1       2.952  -0.608   0.140  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.420  -0.019   1.751  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.514  -2.137  -0.013  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.714   0.271  -0.949  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    9    9
CONECT    3    4   13
CONECT    4    5    5    6
CONECT    6    7   14
CONECT    7    8    8    9
CONECT    9   10
END
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SMILES for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

NC1=C(F)C(=O)NC(=O)N1
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INCHI for HMDB0247069 (6-Hydroxy-5-fluorocytosine)

InChI=1S/C4H4FN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H4FN3O2
Average Molecular Weight145.093
Monoisotopic Molecular Weight145.028754544
IUPAC Name6-amino-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
Traditional Name6-amino-5-fluoro-1,3-dihydropyrimidine-2,4-dione
CAS Registry NumberNot Available
SMILES
NC1=C(F)C(=O)NC(=O)N1
InChI Identifier
InChI=1S/C4H4FN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)
InChI KeyWTSJNKDJPYBJFH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentHalopyrimidines
Alternative Parents
Substituents
  • Aminopyrimidine
  • Halopyrimidine
  • Pyrimidone
  • Aryl fluoride
  • Aryl halide
  • Hydropyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Urea
  • Lactam
  • Azacycle
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Primary amine
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.1ALOGPS
logP-1.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.22 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.11 m³·mol⁻¹ChemAxon
Polarizability10.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.5430932474
DeepCCS[M-H]-126.17330932474
DeepCCS[M-2H]-163.46830932474
DeepCCS[M+Na]+138.4530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Hydroxy-5-fluorocytosineNC1=C(F)C(=O)NC(=O)N12461.5Standard polar33892256
6-Hydroxy-5-fluorocytosineNC1=C(F)C(=O)NC(=O)N11542.3Standard non polar33892256
6-Hydroxy-5-fluorocytosineNC1=C(F)C(=O)NC(=O)N11641.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Hydroxy-5-fluorocytosine,1TMS,isomer #1C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]11580.3Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #1C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]11452.0Standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #1C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]12259.4Standard polar33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #2C[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O1567.8Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #2C[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O1506.0Standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #2C[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O2315.0Standard polar33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #3C[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O1614.6Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #3C[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O1505.8Standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TMS,isomer #3C[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O2378.2Standard polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C1570.7Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C1531.7Standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C2021.3Standard polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #2C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C1705.3Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #2C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C1549.4Standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #2C[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C2027.5Standard polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #3C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]11682.8Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #3C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]11530.9Standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #3C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]12054.0Standard polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #4C[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C)C1=O1753.5Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #4C[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C)C1=O1612.0Standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TMS,isomer #4C[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C)C1=O2282.3Standard polar33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C1740.1Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C1677.9Standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C)[Si](C)(C)C1817.1Standard polar33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #2C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C1659.4Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #2C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C1653.7Standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #2C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)[NH]1)[Si](C)(C)C1843.7Standard polar33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #3C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C1905.2Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #3C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C1610.0Standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TMS,isomer #3C[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C1932.5Standard polar33892256
6-Hydroxy-5-fluorocytosine,4TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C1920.8Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,4TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C1811.8Standard non polar33892256
6-Hydroxy-5-fluorocytosine,4TMS,isomer #1C[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C)[Si](C)(C)C1752.6Standard polar33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]11856.7Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]11617.1Standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)[NH]12336.0Standard polar33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O1830.8Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O1688.4Standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)[NH]C(N)=C(F)C1=O2403.2Standard polar33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O1903.6Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O1667.2Standard non polar33892256
6-Hydroxy-5-fluorocytosine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)[NH]C1=O2415.7Standard polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C2062.9Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C1957.3Standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)[NH]1)[Si](C)(C)C(C)(C)C2156.2Standard polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C2126.5Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C1870.9Standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C2193.3Standard polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]12079.7Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]11853.0Standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]12213.4Standard polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2077.4Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O1976.1Standard non polar33892256
6-Hydroxy-5-fluorocytosine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(N)=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2394.8Standard polar33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2325.8Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2341.6Standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)[NH]C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2168.0Standard polar33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C2269.5Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C2311.2Standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)[NH]1)[Si](C)(C)C(C)(C)C2181.6Standard polar33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2372.2Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2161.6Standard non polar33892256
6-Hydroxy-5-fluorocytosine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2248.2Standard polar33892256
6-Hydroxy-5-fluorocytosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2589.5Semi standard non polar33892256
6-Hydroxy-5-fluorocytosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2589.4Standard non polar33892256
6-Hydroxy-5-fluorocytosine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2220.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-fluorocytosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-3900000000-a8145309ad5e28dd8fdb2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-fluorocytosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 10V, Positive-QTOFsplash10-0002-0900000000-fe8e045c8d99c7648dd42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 20V, Positive-QTOFsplash10-0002-1900000000-d639ac91d0236df23a0e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 40V, Positive-QTOFsplash10-0aor-9000000000-68bfd0c71ea164af0f6f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 10V, Negative-QTOFsplash10-0006-1900000000-a11e6e422ff2f5f02cff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 20V, Negative-QTOFsplash10-0006-9200000000-667ee9bc119a5ed502662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-fluorocytosine 40V, Negative-QTOFsplash10-0006-9000000000-16d7c771f9c36fd947292021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23978431
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13166059
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]