(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl) pyrrolidine-2-carboxylate; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: (7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl) pyrrolidine-2-carboxylate; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl) pyrrolidine-2-carboxylate; 2,2,2-trifluoroacetic acid CAS Name: 2-pyrrolidinecarboxylic acid [7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl] ester; 2,2,2-trifluoroacetic acid IUPAC Name: (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl) pyrrolidine-2-carboxylate; 2,2,2-trifluoroacetic acid Traditional Name: pyrrolidine-2-carboxylic acid (7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl) ester; 2,2,2-trifluoroacetic acid Formula: C21H26F3N7O5 MolecularWeight: 513.47025

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OC(=O)C4CCCN4.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OC(=O)C4CCCN4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C19H25N7O3.C2HF3O2/c1-3-4-10-26-14-15(22-18(26)25-11-8-20-9-12-25)23-19(24(2)16(14)27)29-17(28)13-6-5-7-21-13;3-2(4,5)1(6)7/h13,20-21H,5-12H2,1-2H3;(H,6,7)