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

Systemtic Name: 3-but-3-enyl-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-but-3-enyl-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 3-but-3-enyl-7-but-2-ynyl-1-methyl-8-(1-piperazinyl)purine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 3-but-3-enyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 3-but-3-enyl-7-but-2-ynyl-1-methyl-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C20H25F3N6O4 MolecularWeight: 470.44551

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H24N6O2.C2HF3O2/c1-4-6-10-23-14-15(20-17(23)22-12-8-19-9-13-22)24(11-7-5-2)18(26)21(3)16(14)25;3-2(4,5)1(6)7/h5,19H,2,7-13H2,1,3H3;(H,6,7)