8-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfanyl-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfanyl-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione Openeye Name: 1-benzyl-8-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-3,7-dimethyl-purine-2,6-dione CAS Name: 8-[[2-(4-chlorophenyl)-2-oxoethyl]thio]-3,7-dimethyl-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 1-benzyl-8-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3,7-dimethylpurine-2,6-dione Traditional Name: 1-benzyl-8-[[2-(4-chlorophenyl)-2-keto-ethyl]thio]-3,7-dimethyl-xanthine Formula: C22H19ClN4O3S MolecularWeight: 454.92926

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

Isomeric SMILES

CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C22H19ClN4O3S/c1-25-18-19(24-21(25)31-13-17(28)15-8-10-16(23)11-9-15)26(2)22(30)27(20(18)29)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3