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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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