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

Systemtic Name: (7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)sulfanyl 2,2,2-tris(fluoranyl)ethanoate Openeye Name: (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)sulfanyl 2,2,2-trifluoroacetate CAS Name: 2,2,2-trifluoroacetic acid [[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]thio] ester IUPAC Name: (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanyl 2,2,2-trifluoroacetate Traditional Name: 2,2,2-trifluoroacetic acid [(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)thio] ester Formula: C16H17F3N6O3S MolecularWeight: 430.40479

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17F3N6O3S/c1-3-4-7-25-10-11(21-14(25)24-8-5-20-6-9-24)22-15(23(2)12(10)26)29-28-13(27)16(17,18)19/h20H,5-9H2,1-2H3