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

Systemtic Name: 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-2-ethynyl-1-methyl-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-2-ethynyl-1-methyl-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C18H19F3N6O3 MolecularWeight: 424.37707

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H18N6O.C2HF3O2/c1-4-6-9-22-13-14(18-12(5-2)20(3)15(13)23)19-16(22)21-10-7-17-8-11-21;3-2(4,5)1(6)7/h2,17H,7-11H2,1,3H3;(H,6,7)