7-[(E)-but-2-enyl]-8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(E)-but-2-enyl]-8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-but-2-enyl]-8-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-but-2-enyl]-8-[(2-chloro-6-fluorophenyl)methylthio]-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-but-2-enyl]-8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-but-2-enyl]-8-[(2-chloro-6-fluoro-benzyl)thio]-3-methyl-xanthine Formula: C17H16ClFN4O2S MolecularWeight: 394.850943

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Descriptors Computed from Structure

Canonical SMILES:

CC=CCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

Isomeric SMILES

C/C=C/CN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H16ClFN4O2S/c1-3-4-8-23-13-14(22(2)16(25)21-15(13)24)20-17(23)26-9-10-11(18)6-5-7-12(10)19/h3-7H,8-9H2,1-2H3,(H,21,24,25)/b4-3+