7-[(3-bromophenyl)methyl]-8-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfanyl-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-[[2-(4-chlorophenyl)-2-oxoethyl]thio]-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-[[2-(4-chlorophenyl)-2-keto-ethyl]thio]-3-methyl-xanthine Formula: C21H16BrClN4O3S MolecularWeight: 519.79874

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)Cl)CC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)Cl)CC4=CC(=CC=C4)Br

InChI

InChI=1S/C21H16BrClN4O3S/c1-26-18-17(19(29)25-20(26)30)27(10-12-3-2-4-14(22)9-12)21(24-18)31-11-16(28)13-5-7-15(23)8-6-13/h2-9H,10-11H2,1H3,(H,25,29,30)