7-[3-(4-chlorophenyl)propyl]-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-[3-(4-chlorophenyl)propyl]-3-methyl-8-(phenylmethylsulfanyl)purine-2,6-dione Openeye Name: 8-benzylsulfanyl-7-[3-(4-chlorophenyl)propyl]-3-methyl-purine-2,6-dione CAS Name: 7-[3-(4-chlorophenyl)propyl]-3-methyl-8-(phenylmethylthio)purine-2,6-dione IUPAC Name: 8-benzylsulfanyl-7-[3-(4-chlorophenyl)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(benzylthio)-7-[3-(4-chlorophenyl)propyl]-3-methyl-xanthine Formula: C22H21ClN4O2S MolecularWeight: 440.94574

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3)CCCC4=CC=C(C=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3)CCCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H21ClN4O2S/c1-26-19-18(20(28)25-21(26)29)27(13-5-8-15-9-11-17(23)12-10-15)22(24-19)30-14-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,25,28,29)