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

Systemtic Name: 8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[(2-chloro-6-fluorophenyl)methylthio]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[(2-chloro-6-fluoro-benzyl)thio]-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C23H22ClFN4O2S MolecularWeight: 472.962783

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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)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=C(C=CC=C3Cl)F)CCCC4=CC=CC=C4

InChI

InChI=1S/C23H22ClFN4O2S/c1-27-20-19(21(30)28(2)23(27)31)29(13-7-10-15-8-4-3-5-9-15)22(26-20)32-14-16-17(24)11-6-12-18(16)25/h3-6,8-9,11-12H,7,10,13-14H2,1-2H3