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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3758
CHEBI ID:	34795
HMDB ID:	HMDB0245912
MetaCyc ID:	CPD-5461
Plant Metabolite Hub(Pmhub):	MS000001274

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	186.06 Å3 molecule-1
Toplogical Polar Sufrace Area:	72.68 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	1.72
Molar Refractivity:	60.58
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

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