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

Systemtic Name: 7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purine-2-carboxylic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purine-2-carboxylic acid; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinecarboxylic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurine-2-carboxylic acid; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purine-2-carboxylic acid; 2,2,2-trifluoroacetic acid Formula: C17H19F3N6O5 MolecularWeight: 444.36517

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H18N6O3.C2HF3O2/c1-3-4-7-21-10-11(17-12(14(23)24)19(2)13(10)22)18-15(21)20-8-5-16-6-9-20;3-2(4,5)1(6)7/h16H,5-9H2,1-2H3,(H,23,24);(H,6,7)