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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(naphthalen-2-ylmethylsulfanyl)purine-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-(2-naphthylmethylsulfanyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-naphthalenylmethylthio)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(naphthalen-2-ylmethylsulfanyl)purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-(2-naphthylmethylthio)xanthine Formula: C25H22N4O2S MolecularWeight: 442.53278

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC4=CC5=CC=CC=C5C=C4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC4=CC5=CC=CC=C5C=C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C25H22N4O2S/c1-16-6-5-7-17(12-16)14-29-21-22(28(2)24(31)27-23(21)30)26-25(29)32-15-18-10-11-19-8-3-4-9-20(19)13-18/h3-13H,14-15H2,1-2H3,(H,27,30,31)