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

Systemtic Name: 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione Openeye Name: 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione CAS Name: 8-[(4-fluorophenyl)methylthio]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione IUPAC Name: 8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione Traditional Name: 8-[(4-fluorobenzyl)thio]-3-methyl-7-(3-phenoxypropyl)xanthine Formula: C22H21FN4O3S MolecularWeight: 440.490543

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)CCCOC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=C(C=C3)F)CCCOC4=CC=CC=C4

InChI

InChI=1S/C22H21FN4O3S/c1-26-19-18(20(28)25-21(26)29)27(12-5-13-30-17-6-3-2-4-7-17)22(24-19)31-14-15-8-10-16(23)11-9-15/h2-4,6-11H,5,12-14H2,1H3,(H,25,28,29)