Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55031
Common Name:	3-isobutyl-1-methyl-7H-xanthine
Systematic Name:	1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione
Synonyms:	1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione; 1-methyl-3-isobutylxanthine; 3-Isobutyl-1-methyxanthine; 3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione; 3-isobutyl-1-methylxanthine; IBMX [PubChem Synonyms]
Exact Mass:	222.1117 (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:	C10H14N4O2
InChIKey:	APIXJSLKIYYUKG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Xanthines [C0000247]
SMILES:	CC(C)Cn1c2c(c(=O)n(C)c1=O)[nH]cn2
Studies:	Available studies(via PubChem CID)

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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