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

Systemtic Name: 7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-3-cyclohexyl-1-methyl-8-(1-piperazinyl)purine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C22H29F3N6O4 MolecularWeight: 498.49867

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4CCCCC4.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4CCCCC4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C20H28N6O2.C2HF3O2/c1-3-4-12-25-16-17(22-19(25)24-13-10-21-11-14-24)26(15-8-6-5-7-9-15)20(28)23(2)18(16)27;3-2(4,5)1(6)7/h15,21H,5-14H2,1-2H3;(H,6,7)