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

Systemtic Name: 8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-1,3-dimethyl-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-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-prop-2-enylpurine-2,6-dione IUPAC Name: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-[(2-chloro-6-fluoro-benzyl)thio]-1,3-dimethyl-xanthine Formula: C17H16ClFN4O2S MolecularWeight: 394.850943

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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)CC=C

Isomeric SMILES

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

InChI

InChI=1S/C17H16ClFN4O2S/c1-4-8-23-13-14(21(2)17(25)22(3)15(13)24)20-16(23)26-9-10-11(18)6-5-7-12(10)19/h4-7H,1,8-9H2,2-3H3