8-(1H-benzimidazol-2-ylsulfanyl)-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SC3=NC4=CC=CC=C4N3)N(C(=O)N(C2=O)CC5=CC=CC=C5)C

Isomeric SMILES

CN1C2=C(N=C1SC3=NC4=CC=CC=C4N3)N(C(=O)N(C2=O)CC5=CC=CC=C5)C

InChI

InChI=1S/C21H18N6O2S/c1-25-16-17(24-20(25)30-19-22-14-10-6-7-11-15(14)23-19)26(2)21(29)27(18(16)28)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,22,23)