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

Systemtic Name: 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-sec-butyl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-(1-piperazinyl)purine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 3-butan-2-yl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-3-sec-butyl-xanthine; 2,2,2-trifluoroacetic acid Formula: C20H27F3N6O4 MolecularWeight: 472.46139

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCC(C)N1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C18H26N6O2.C2HF3O2/c1-5-7-10-23-14-15(20-17(23)22-11-8-19-9-12-22)24(13(3)6-2)18(26)21(4)16(14)25;3-2(4,5)1(6)7/h13,19H,6,8-12H2,1-4H3;(H,6,7)