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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Synonyms Click here for help
methylisobutylxanthine
Database Links Click here for help
BindingDB Ligand 15336
CAS Registry No. 28822-58-4
ChEBI CHEBI:34795, CHEBI:43253
ChEMBL Ligand CHEMBL275084
DrugBank Ligand DB07954
GtoPdb PubChem SID 135650363
PubChem CID 3758
RCSB PDB Ligand IBM
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Wikipedia IBMX

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Tocris
IBMX
Cat. No. 2845