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

Systemtic Name: 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1,2-dimethyl-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1,2-dimethyl-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C17H21F3N6O3 MolecularWeight: 414.38225

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H20N6O.C2HF3O2/c1-4-5-8-21-12-13(17-11(2)19(3)14(12)22)18-15(21)20-9-6-16-7-10-20;3-2(4,5)1(6)7/h16H,6-10H2,1-3H3;(H,6,7)