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

Systemtic Name: 8-[2-(4-fluorophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[2-(4-fluorophenyl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[2-(4-fluorophenyl)-2-oxoethyl]thio]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[[2-(4-fluorophenyl)-2-keto-ethyl]thio]-1,3-dimethyl-xanthine Formula: C22H19FN4O3S MolecularWeight: 438.474663

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)C3=CC=C(C=C3)F)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)C3=CC=C(C=C3)F)CC4=CC=CC=C4

InChI

InChI=1S/C22H19FN4O3S/c1-25-19-18(20(29)26(2)22(25)30)27(12-14-6-4-3-5-7-14)21(24-19)31-13-17(28)15-8-10-16(23)11-9-15/h3-11H,12-13H2,1-2H3