1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(phenylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(benzylthio)-1,3-dimethyl-7-(3-methylbenzyl)xanthine Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C22H22N4O2S/c1-15-8-7-11-17(12-15)13-26-18-19(24(2)22(28)25(3)20(18)27)23-21(26)29-14-16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3