8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione

Systemtic Name: 8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione Openeye Name: 8-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-7-isopentyl-3-methyl-purine-2,6-dione CAS Name: 8-[(2-chloro-6-fluorophenyl)methylthio]-3-methyl-7-(3-methylbutyl)purine-2,6-dione IUPAC Name: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 8-[(2-chloro-6-fluoro-benzyl)thio]-7-isoamyl-3-methyl-xanthine Formula: C18H20ClFN4O2S MolecularWeight: 410.893403

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C18H20ClFN4O2S/c1-10(2)7-8-24-14-15(23(3)17(26)22-16(14)25)21-18(24)27-9-11-12(19)5-4-6-13(11)20/h4-6,10H,7-9H2,1-3H3,(H,22,25,26)