benzenecarbonitrile; (7-but-2-ynyl-2-methylsulfanyl-6-oxidanylidene-8-piperazin-1-yl-purin-1-yl)methyl 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: benzenecarbonitrile; (7-but-2-ynyl-2-methylsulfanyl-6-oxidanylidene-8-piperazin-1-yl-purin-1-yl)methyl 2,2,2-tris(fluoranyl)ethanoate Openeye Name: benzonitrile; (7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-yl-purin-1-yl)methyl 2,2,2-trifluoroacetate CAS Name: benzonitrile; 2,2,2-trifluoroacetic acid [7-but-2-ynyl-2-(methylthio)-6-oxo-8-(1-piperazinyl)-1-purinyl]methyl ester IUPAC Name: benzonitrile; (7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl 2,2,2-trifluoroacetate Traditional Name: benzonitrile; 2,2,2-trifluoroacetic acid [7-but-2-ynyl-6-keto-2-(methylthio)-8-piperazino-purin-1-yl]methyl ester Formula: C24H24F3N7O3S MolecularWeight: 547.55267

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)COC(=O)C(F)(F)F)SC.C1=CC=C(C=C1)C#N

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)COC(=O)C(F)(F)F)SC.C1=CC=C(C=C1)C#N

InChI

InChI=1S/C17H19F3N6O3S.C7H5N/c1-3-4-7-25-11-12(22-15(25)24-8-5-21-6-9-24)23-16(30-2)26(13(11)27)10-29-14(28)17(18,19)20;8-6-7-4-2-1-3-5-7/h21H,5-10H2,1-2H3;1-5H