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

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(1H-benzimidazol-2-ylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C21H18N6O2S MolecularWeight: 418.47162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SC4=NC5=CC=CC=C5N4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SC4=NC5=CC=CC=C5N4)N(C(=O)NC3=O)C

InChI

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