Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87123
Common Name:	Allopurinol riboside
Systematic Name:	Allopurinol-1-ribonucleoside
RefMet Name:	Allopurinol riboside
Synonyms:	Allopurinol ribonucleoside [PubChem Synonyms]
Exact Mass:	268.0808 (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:	C10H12N4O5
InChIKey:	KFQUAMTWOJHPEJ-DAGMQNCNSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrazolo[3,4-d]pyrimidine glycosides [C0003750]
ClassyFire subclass:	Pyrazolo[3,4-d]pyrimidine glycosides [C0003750]
ClassyFire direct parent:	Pyrazolo[3,4-d]pyrimidine glycosides [C0003750]
Massbank MS spectra:	View MS spectra
SMILES:	c1c2c(nc[nH]c2=O)n([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135407110
CHEBI ID:	74074
HMDB ID:	HMDB0000481
Chemspider ID:	18512601

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