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

Systemtic Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-(1-piperidyl)purine-2,6-dione CAS Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-3-methyl-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-3-methyl-8-piperidino-xanthine Formula: C20H23N7O2S MolecularWeight: 425.50732

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCSC4=NC5=CC=CC=C5N4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCSC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C20H23N7O2S/c1-25-16-15(17(28)24-20(25)29)27(19(23-16)26-9-5-2-6-10-26)11-12-30-18-21-13-7-3-4-8-14(13)22-18/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,22)(H,24,28,29)