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

Systemtic Name: 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1,3-dimethyl-8-(m-tolylmethylsulfanyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(3-methylphenyl)methylthio]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-[(3-methylbenzyl)thio]xanthine Formula: C22H22N4O2S MolecularWeight: 406.50068

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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