Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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]
MoNA MS spectra:	View MS spectra
SMILES:	c1c(c(N)nc(=O)[nH]1)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

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

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