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

Systemtic Name: 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-2-(methylamino)-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C17H22F3N7O3 MolecularWeight: 429.39689

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H21N7O.C2HF3O2/c1-4-5-8-22-11-12(18-14(16-2)20(3)13(11)23)19-15(22)21-9-6-17-7-10-21;3-2(4,5)1(6)7/h17H,6-10H2,1-3H3,(H,16,18);(H,6,7)