isobutylmethylxanthine   Click here for help

GtoPdb Ligand ID: 388

Abbreviated name: IBMX
Synonyms: methylisobutylxanthine
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 72.68
Molecular weight 222.11
XLogP 2.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(Cn1c(=O)n(C)c(=O)c2c1nc[nH]2)C
Isomeric SMILES CC(Cn1c(=O)n(C)c(=O)c2c1nc[nH]2)C
InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
InChI Key APIXJSLKIYYUKG-UHFFFAOYSA-N
References
1. Jockers R, Linder ME, Hohenegger M, Nanoff C, Bertin B, Strosberg AD, Marullo S, Freissmuth M. (1994)
Species difference in the G protein selectivity of the human and bovine A1-adenosine receptor.
J. Biol. Chem., 269 (51): 32077-84. [PMID:7798201]