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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(benzylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C21H20N4O2S MolecularWeight: 392.4741

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20N4O2S/c1-14-7-6-10-16(11-14)12-25-17-18(24(2)20(27)23-19(17)26)22-21(25)28-13-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,23,26,27)