Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37425
Common Name:	Oxypurinol
Systematic Name:	1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
RefMet Name:	Oxypurinol
Synonyms:	[PubChem Synonyms]
Exact Mass:	152.0334 (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:	C5H4N4O2
InChIKey:	HXNFUBHNUDHIGC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Xanthines [C0000247]
Massbank MS spectra:	View MS spectra
SMILES:	c1c2c([nH]c(=O)[nH]c2=O)[nH]n1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	135398752
CHEBI ID:	28315
HMDB ID:	HMDB0000786
KEGG ID:	C07599
Chemspider ID:	4483
METLIN ID:	5752
EPA CompTox DB:	DTXCID2015209
Plant Metabolite Hub(Pmhub):	MS000007690

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