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

Systemtic Name: 8-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[(2-chloro-6-fluorophenyl)methylthio]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[(2-chloro-6-fluoro-benzyl)thio]-3-methyl-7-(3-phenylpropyl)xanthine Formula: C22H20ClFN4O2S MolecularWeight: 458.936203

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=C(C=CC=C3Cl)F)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=C(C=CC=C3Cl)F)CCCC4=CC=CC=C4

InChI

InChI=1S/C22H20ClFN4O2S/c1-27-19-18(20(29)26-21(27)30)28(12-6-9-14-7-3-2-4-8-14)22(25-19)31-13-15-16(23)10-5-11-17(15)24/h2-5,7-8,10-11H,6,9,12-13H2,1H3,(H,26,29,30)