Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42793
Common Name:	Allopurinol
Systematic Name:	1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one
RefMet Name:	Allopurinol
Synonyms:	[PubChem Synonyms]
Exact Mass:	136.0385 (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:	C5H4N4O
InChIKey:	OFCNXPDARWKPPY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrazolopyrimidines [C0000305]
ClassyFire subclass:	Pyrazolo[3,4-d]pyrimidines [C0004387]
ClassyFire direct parent:	Pyrazolo[3,4-d]pyrimidines [C0004387]
MoNA MS spectra:	View MS spectra
SMILES:	c1c2c(ncnc2O)[nH]n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135401907
CHEBI ID:	40279
HMDB ID:	HMDB0014581
Chemspider ID:	2010
MetaCyc ID:	CPD-9024
EPA CompTox DB:	DTXCID502573
Plant Metabolite Hub(Pmhub):	MS000000931

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