Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37646
Common Name:	6,8-Dihydroxypurine
Systematic Name:	6,7,8,9-tetrahydro-3H-purine-6,8-dione
RefMet Name:	6,8-Dihydroxypurine
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:	BYUOBSUZYQAFJM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Hypoxanthines [C0000246]
SMILES:	c1[nH]c2c(c(=O)n1)[nH]c(=O)[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135414099
HMDB ID:	HMDB0001182
Chemspider ID:	75117
Plant Metabolite Hub(Pmhub):	MS000035434

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