[7-but-2-ynyl-2-(cyanomethyl)-1-methyl-6-oxidanylidene-8-piperazin-1-yl-3H-purin-2-yl] 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: [7-but-2-ynyl-2-(cyanomethyl)-1-methyl-6-oxidanylidene-8-piperazin-1-yl-3H-purin-2-yl] 2,2,2-tris(fluoranyl)ethanoate Openeye Name: [7-but-2-ynyl-2-(cyanomethyl)-1-methyl-6-oxo-8-piperazin-1-yl-3H-purin-2-yl] 2,2,2-trifluoroacetate CAS Name: 2,2,2-trifluoroacetic acid [7-but-2-ynyl-2-(cyanomethyl)-1-methyl-6-oxo-8-(1-piperazinyl)-3H-purin-2-yl] ester IUPAC Name: [7-but-2-ynyl-2-(cyanomethyl)-1-methyl-6-oxo-8-piperazin-1-yl-3H-purin-2-yl] 2,2,2-trifluoroacetate Traditional Name: 2,2,2-trifluoroacetic acid [7-but-2-ynyl-2-(cyanomethyl)-6-keto-1-methyl-8-piperazino-3H-purin-2-yl] ester Formula: C18H20F3N7O3 MolecularWeight: 439.39171

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20F3N7O3/c1-3-4-9-28-12-13(24-16(28)27-10-7-23-8-11-27)25-17(5-6-22,26(2)14(12)29)31-15(30)18(19,20)21/h23,25H,5,7-11H2,1-2H3