3-methyl-7-pent-2-ynyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-methyl-7-pent-2-ynyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-methyl-7-pent-2-ynyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 3-methyl-7-pent-2-ynyl-8-(1-piperazinyl)purine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 3-methyl-7-pent-2-ynyl-8-piperazin-1-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 3-methyl-7-pent-2-ynyl-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C17H21F3N6O4 MolecularWeight: 430.38165

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Descriptors Computed from Structure

Canonical SMILES:

CCC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)NC2=O)C.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)NC2=O)C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C15H20N6O2.C2HF3O2/c1-3-4-5-8-21-11-12(19(2)15(23)18-13(11)22)17-14(21)20-9-6-16-7-10-20;3-2(4,5)1(6)7/h16H,3,6-10H2,1-2H3,(H,18,22,23);(H,6,7)