7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethyl-1-piperidyl)-3-methyl-purine-2,6-dione CAS Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-8-(3,5-dimethyl-1-piperidinyl)-3-methylpurine-2,6-dione IUPAC Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-8-(3,5-dimethylpiperidino)-3-methyl-xanthine Formula: C22H27N7O2S MolecularWeight: 453.56048

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5N4)C(=O)NC(=O)N3C)C

Isomeric SMILES

CC1CC(CN(C1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5N4)C(=O)NC(=O)N3C)C

InChI

InChI=1S/C22H27N7O2S/c1-13-10-14(2)12-28(11-13)21-25-18-17(19(30)26-22(31)27(18)3)29(21)8-9-32-20-23-15-6-4-5-7-16(15)24-20/h4-7,13-14H,8-12H2,1-3H3,(H,23,24)(H,26,30,31)