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

Systemtic Name: 7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-3-ethyl-1-methyl-8-(1-piperazinyl)purine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-3-ethyl-1-methyl-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C18H23F3N6O4 MolecularWeight: 444.40823

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C16H22N6O2.C2HF3O2/c1-4-6-9-22-12-13(18-15(22)20-10-7-17-8-11-20)21(5-2)16(24)19(3)14(12)23;3-2(4,5)1(6)7/h17H,5,7-11H2,1-3H3;(H,6,7)