3-butyl-8-[(1-cyclopentyl-4,5-dimethyl-imidazol-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-[(1-cyclopentyl-4,5-dimethyl-imidazol-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(1-cyclopentyl-4,5-dimethyl-imidazol-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(1-cyclopentyl-4,5-dimethyl-2-imidazolyl)thio]methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(1-cyclopentyl-4,5-dimethyl-imidazol-2-yl)thio]methyl]-7-ethyl-xanthine Formula: C22H32N6O2S MolecularWeight: 444.59348

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=C(N3C4CCCC4)C)C)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=NC(=C(N3C4CCCC4)C)C)CC

InChI

InChI=1S/C22H32N6O2S/c1-5-7-12-27-19-18(20(29)25-21(27)30)26(6-2)17(24-19)13-31-22-23-14(3)15(4)28(22)16-10-8-9-11-16/h16H,5-13H2,1-4H3,(H,25,29,30)