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

Systemtic Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propyl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propyl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-3-propylpurine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-3-propyl-xanthine; 2,2,2-trifluoroacetic acid Formula: C19H25F3N6O4 MolecularWeight: 458.43481

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C17H24N6O2.C2HF3O2/c1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)23(9-5-2)17(25)20(3)15(13)24;3-2(4,5)1(6)7/h18H,5,7-12H2,1-3H3;(H,6,7)