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

Systemtic Name: 3-butyl-8-[(1-cyclopentyl-4,5-dimethyl-imidazol-2-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-[(1-cyclopentyl-4,5-dimethyl-imidazol-2-yl)sulfanylmethyl]-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[[(1-cyclopentyl-4,5-dimethyl-2-imidazolyl)thio]methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-[(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylmethyl]-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[[(1-cyclopentyl-4,5-dimethyl-imidazol-2-yl)thio]methyl]-7-methyl-xanthine Formula: C21H30N6O2S MolecularWeight: 430.5669

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C21H30N6O2S/c1-5-6-11-26-18-17(19(28)24-20(26)29)25(4)16(23-18)12-30-21-22-13(2)14(3)27(21)15-9-7-8-10-15/h15H,5-12H2,1-4H3,(H,24,28,29)