8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[(4-fluorophenyl)methylthio]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[(4-fluorobenzyl)thio]-3-methyl-7-(3-phenylpropyl)xanthine Formula: C22H21FN4O2S MolecularWeight: 424.491143

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21FN4O2S/c1-26-19-18(20(28)25-21(26)29)27(13-5-8-15-6-3-2-4-7-15)22(24-19)30-14-16-9-11-17(23)12-10-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,25,28,29)