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
ClassyFire class:	Pyrazolo[3,4-d]pyrimidine glycosides
ClassyFire subclass:	Pyrazolo[3,4-d]pyrimidine glycosides
ClassyFire direct parent:	Pyrazolo[3,4-d]pyrimidine glycosides
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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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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.