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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCCCN1C2=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/c1-4-6-10-23-14-15(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/h19H,5,7-13H2,1-3H3;(H,6,7)