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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17F3N6O3.C2H3N/c1-3-4-7-25-10-11(21-14(25)24-8-5-20-6-9-24)22-15(23(2)12(10)26)28-13(27)16(17,18)19;1-2-3/h20H,5-9H2,1-2H3;1H3