Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	149284
Common Name:	Febuxostat
Systematic Name:	2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Synonyms:	2-(3-cyano-4-isobutoxyphenyl)-4-methyl- 1,3-thiazole-5-carboxylic acid; Fébuxostat; Febuxostat; Febuxostatum [PubChem Synonyms]
Exact Mass:	316.0882 (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:	C16H16N2O3S
InChIKey:	BQSJTQLCZDPROO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Thiazoles [C0000095]
ClassyFire direct parent:	Thiazolecarboxylic acids and derivatives [C0002007]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)COc1ccc(cc1C#N)c1nc(C)c(C(=O)O)s1
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	134018
CHEBI ID:	31596
HMDB ID:	HMDB0252185
Drugbank ID:	DB04854
CHEMBL ID:	CHEMBL1164729

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