8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-phenethyl-xanthine Formula: C21H18N6O2S MolecularWeight: 418.47162

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NC4=CC=CC=C4N3)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NC4=CC=CC=C4N3)CCC5=CC=CC=C5

InChI

InChI=1S/C21H18N6O2S/c1-26-17-16(18(28)25-20(26)29)27(12-11-13-7-3-2-4-8-13)21(24-17)30-19-22-14-9-5-6-10-15(14)23-19/h2-10H,11-12H2,1H3,(H,22,23)(H,25,28,29)