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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-(p-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylthio]purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 3-methyl-7-(3-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)CSC2=NC3=C(N2CC4=CC=CC(=C4)C)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=CC=C(C=C1)CSC2=NC3=C(N2CC4=CC=CC(=C4)C)C(=O)NC(=O)N3C

InChI

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