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

Systemtic Name: 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-isopropyl-3-methyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-3-methyl-8-(1-piperazinyl)-1-propan-2-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-propan-2-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-isopropyl-3-methyl-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C19H25F3N6O4 MolecularWeight: 458.43481

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H24N6O2.C2HF3O2/c1-5-6-9-22-13-14(19-16(22)21-10-7-18-8-11-21)20(4)17(25)23(12(2)3)15(13)24;3-2(4,5)1(6)7/h12,18H,7-11H2,1-4H3;(H,6,7)