3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(phenylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-3,7-dimethyl-1-(p-tolylmethyl)purine-2,6-dione CAS Name: 3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(benzylthio)-3,7-dimethyl-1-(4-methylbenzyl)xanthine Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)SCC4=CC=CC=C4)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=O)C3=C(N=C(N3C)SCC4=CC=CC=C4)N(C2=O)C

InChI

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