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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCSC4=NC5=CC=CC=C5N4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CCSC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C21H25N7O2S/c1-26-17-16(18(29)25-21(26)30)28(20(24-17)27-10-6-2-3-7-11-27)12-13-31-19-22-14-8-4-5-9-15(14)23-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,22,23)(H,25,29,30)