2-[(3-chloranyl-4-fluoranyl-phenyl)methylsulfanyl]-1-(4-chlorophenyl)-9-cyclopropyl-purin-6-one

Systemtic Name: 2-[(3-chloranyl-4-fluoranyl-phenyl)methylsulfanyl]-1-(4-chlorophenyl)-9-cyclopropyl-purin-6-one Openeye Name: 2-[(3-chloro-4-fluoro-phenyl)methylsulfanyl]-1-(4-chlorophenyl)-9-cyclopropyl-purin-6-one CAS Name: 2-[(3-chloro-4-fluorophenyl)methylthio]-1-(4-chlorophenyl)-9-cyclopropyl-6-purinone IUPAC Name: 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-1-(4-chlorophenyl)-9-cyclopropylpurin-6-one Traditional Name: 2-[(3-chloro-4-fluoro-benzyl)thio]-1-(4-chlorophenyl)-9-cyclopropyl-purin-6-one Formula: C21H15Cl2FN4OS MolecularWeight: 461.339403

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1N2C=NC3=C2N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC5=CC(=C(C=C5)F)Cl

Isomeric SMILES

C1CC1N2C=NC3=C2N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C21H15Cl2FN4OS/c22-13-2-4-15(5-3-13)28-20(29)18-19(27(11-25-18)14-6-7-14)26-21(28)30-10-12-1-8-17(24)16(23)9-12/h1-5,8-9,11,14H,6-7,10H2