7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione

Systemtic Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione Openeye Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methyl-1-piperidyl)purine-2,6-dione CAS Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-3-methyl-8-(4-methyl-1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione Traditional Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-3-methyl-8-(4-methylpiperidino)xanthine Formula: C21H25N7O2S MolecularWeight: 439.5339

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5N4)C(=O)NC(=O)N3C

Isomeric SMILES

CC1CCN(CC1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5N4)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H25N7O2S/c1-13-7-9-27(10-8-13)20-24-17-16(18(29)25-21(30)26(17)2)28(20)11-12-31-19-22-14-5-3-4-6-15(14)23-19/h3-6,13H,7-12H2,1-2H3,(H,22,23)(H,25,29,30)