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

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methyl-purine-2,6-dione CAS Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione Traditional Name: 8-(1H-benzimidazol-2-ylthio)-7-benzyl-3-methyl-xanthine Formula: C20H16N6O2S MolecularWeight: 404.44504

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NC4=CC=CC=C4N3)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=NC4=CC=CC=C4N3)CC5=CC=CC=C5

InChI

InChI=1S/C20H16N6O2S/c1-25-16-15(17(27)24-19(25)28)26(11-12-7-3-2-4-8-12)20(23-16)29-18-21-13-9-5-6-10-14(13)22-18/h2-10H,11H2,1H3,(H,21,22)(H,24,27,28)