8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-purine-2,6-dione CAS Name: 8-[(2-chlorophenyl)methylthio]-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[(2-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-8-[(2-chlorobenzyl)thio]-3-methyl-xanthine Formula: C20H17ClN4O2S MolecularWeight: 412.89258

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3Cl)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3Cl)CC4=CC=CC=C4

InChI

InChI=1S/C20H17ClN4O2S/c1-24-17-16(18(26)23-19(24)27)25(11-13-7-3-2-4-8-13)20(22-17)28-12-14-9-5-6-10-15(14)21/h2-10H,11-12H2,1H3,(H,23,26,27)