Metabolomics Structure Database

 
MW REGNO: 43329
Common Name:Flucytosine
Systematic Name:6-amino-5-fluoro-1,2-dihydropyrimidin-2-one
RefMet Name:Flucytosine
Synonyms: [PubChem Synonyms]
Exact Mass:
129.0338 (neutral)    Calculate m/z:
Formula:C4H4FN3O
InChIKey:XRECTZIEBJDKEO-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Diazines [C0001346]
ClassyFire subclass:Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:Halopyrimidines [C0001893]
Massbank MS spectra:View MS spectra
SMILES:c1c(c(N)nc(=O)[nH]1)F
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:3366
CHEBI ID:5100
HMDB ID:HMDB0015231
Chemspider ID:3249
EPA CompTox DB:DTXCID80209256
Plant Metabolite Hub(Pmhub):MS000002488

Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 0  
van der Waals Molecular volume: 94.44 Å3 molecule-1  
Toplogical Polar Sufrace Area: 71.77 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 2  
logP: 0.23  
Molar Refractivity: 29.27  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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