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

Systemtic Name: 7-but-2-ynyl-3-methyl-1-phenethyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-3-methyl-1-phenethyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-3-methyl-1-phenethyl-8-(1-piperazinyl)purine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-3-methyl-1-phenethyl-8-piperazin-1-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-3-methyl-1-phenethyl-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C24H27F3N6O4 MolecularWeight: 520.50419

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CCC4=CC=CC=C4)C.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CCC4=CC=CC=C4)C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C22H26N6O2.C2HF3O2/c1-3-4-13-27-18-19(24-21(27)26-15-11-23-12-16-26)25(2)22(30)28(20(18)29)14-10-17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,23H,10-16H2,1-2H3;(H,6,7)