4-[9-methyl-6-oxidanylidene-2-[3,3,3-tris(fluoranyl)propylsulfanyl]purin-1-yl]benzenecarbonitrile

Systemtic Name: 4-[9-methyl-6-oxidanylidene-2-[3,3,3-tris(fluoranyl)propylsulfanyl]purin-1-yl]benzenecarbonitrile Openeye Name: 4-[9-methyl-6-oxo-2-(3,3,3-trifluoropropylsulfanyl)purin-1-yl]benzonitrile CAS Name: 4-[9-methyl-6-oxo-2-(3,3,3-trifluoropropylthio)-1-purinyl]benzonitrile IUPAC Name: 4-[9-methyl-6-oxo-2-(3,3,3-trifluoropropylsulfanyl)purin-1-yl]benzonitrile Traditional Name: 4-[6-keto-9-methyl-2-(3,3,3-trifluoropropylthio)purin-1-yl]benzonitrile Formula: C16H12F3N5OS MolecularWeight: 379.35959

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1N=C(N(C2=O)C3=CC=C(C=C3)C#N)SCCC(F)(F)F

Isomeric SMILES

CN1C=NC2=C1N=C(N(C2=O)C3=CC=C(C=C3)C#N)SCCC(F)(F)F

InChI

InChI=1S/C16H12F3N5OS/c1-23-9-21-12-13(23)22-15(26-7-6-16(17,18)19)24(14(12)25)11-4-2-10(8-20)3-5-11/h2-5,9H,6-7H2,1H3