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

Systemtic Name: 8-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfanyl-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-[[2-(4-chlorophenyl)-2-oxoethyl]thio]-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[[2-(4-chlorophenyl)-2-keto-ethyl]thio]-3-methyl-7-phenethyl-xanthine Formula: C22H19ClN4O3S MolecularWeight: 454.92926

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)Cl)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)Cl)CCC4=CC=CC=C4

InChI

InChI=1S/C22H19ClN4O3S/c1-26-19-18(20(29)25-21(26)30)27(12-11-14-5-3-2-4-6-14)22(24-19)31-13-17(28)15-7-9-16(23)10-8-15/h2-10H,11-13H2,1H3,(H,25,29,30)