1,3-dimethyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-(phenacylthio)-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-(phenacylthio)-7-(3-phenylpropyl)xanthine Formula: C24H24N4O3S MolecularWeight: 448.53736

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4

InChI

InChI=1S/C24H24N4O3S/c1-26-21-20(22(30)27(2)24(26)31)28(15-9-12-17-10-5-3-6-11-17)23(25-21)32-16-19(29)18-13-7-4-8-14-18/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3