8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-8-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[(2-chloro-6-fluorophenyl)methylthio]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[(2-chloro-6-fluoro-benzyl)thio]-1,3-dimethyl-xanthine Formula: C21H18ClFN4O2S MolecularWeight: 444.909623

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=C(C=CC=C3Cl)F)CC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=C(C=CC=C3Cl)F)CC4=CC=CC=C4

InChI

InChI=1S/C21H18ClFN4O2S/c1-25-18-17(19(28)26(2)21(25)29)27(11-13-7-4-3-5-8-13)20(24-18)30-12-14-15(22)9-6-10-16(14)23/h3-10H,11-12H2,1-2H3