Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68023
Common Name:	5-Methylcytosine hydrochloride
Systematic Name:	6-amino-5-methyl-1H-pyrimidin-2-one;hydrochloride
RefMet Name:	5-Methylcytosine hydrochloride
Synonyms:	4-Amino-2-hydroxy-5-methylpyrimidine; 5-Methylcytosine HCl; 6-amino-5-methyl-1H-pyrimidin-2-one hydrochloride; 4-Amino-5-methyl-1H-pyrimidin-2-one hydrochloride [PubChem Synonyms]
Exact Mass:	161.0356 (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:	C5H8ClN3O
InChIKey:	ANWMULVRPAUPJT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Pyrimidones [C0000291]
SMILES:	Cc1cnc(=O)[nH]c1N.Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	94029
CHEBI ID:	165844
EPA CompTox DB:	DTXCID70204255

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