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

Systemtic Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 3-methyl-7-(p-tolylmethyl)-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[(4-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 3-methyl-7-[(4-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 3-methyl-7-(4-methylbenzyl)-8-[(4-methylbenzyl)thio]xanthine Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC4=CC=C(C=C4)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC4=CC=C(C=C4)C)N(C(=O)NC3=O)C

InChI

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