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

Systemtic Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-purine-2,6-dione Openeye Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-purine-2,6-dione CAS Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-8-[4-(2-hydroxyethyl)-1-piperazinyl]-3-methylpurine-2,6-dione IUPAC Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione Traditional Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-8-[4-(2-hydroxyethyl)piperazino]-3-methyl-xanthine Formula: C21H26N8O3S MolecularWeight: 470.54794

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CCO)CCSC4=NC5=CC=CC=C5N4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CCO)CCSC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C21H26N8O3S/c1-26-17-16(18(31)25-21(26)32)29(20(24-17)28-8-6-27(7-9-28)10-12-30)11-13-33-19-22-14-4-2-3-5-15(14)23-19/h2-5,30H,6-13H2,1H3,(H,22,23)(H,25,31,32)