7-but-2-ynyl-2-chloranyl-8-piperazin-1-yl-3H-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 7-but-2-ynyl-2-chloranyl-8-piperazin-1-yl-3H-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-2-chloro-8-piperazin-1-yl-3H-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-2-chloro-8-(1-piperazinyl)-3H-purin-6-one; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-2-chloro-8-piperazin-1-yl-3H-purin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-2-chloro-8-piperazino-3H-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C15H16ClF3N6O3 MolecularWeight: 420.77415

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(NC(=NC2=O)Cl)N=C1N3CCNCC3.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(NC(=NC2=O)Cl)N=C1N3CCNCC3.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C13H15ClN6O.C2HF3O2/c1-2-3-6-20-9-10(16-12(14)18-11(9)21)17-13(20)19-7-4-15-5-8-19;3-2(4,5)1(6)7/h15H,4-8H2,1H3,(H,16,18,21);(H,6,7)