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

Systemtic Name: (7-but-2-ynyl-2-methylsulfanyl-6-oxidanylidene-8-piperazin-1-yl-purin-1-yl)methyl 2,2,2-tris(fluoranyl)ethanoate Openeye Name: (7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-yl-purin-1-yl)methyl 2,2,2-trifluoroacetate CAS Name: 2,2,2-trifluoroacetic acid [7-but-2-ynyl-2-(methylthio)-6-oxo-8-(1-piperazinyl)-1-purinyl]methyl ester IUPAC Name: (7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl 2,2,2-trifluoroacetate Traditional Name: 2,2,2-trifluoroacetic acid [7-but-2-ynyl-6-keto-2-(methylthio)-8-piperazino-purin-1-yl]methyl ester Formula: C17H19F3N6O3S MolecularWeight: 444.43137

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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

Isomeric SMILES

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

InChI

InChI=1S/C17H19F3N6O3S/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/h21H,5-10H2,1-2H3