ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)amino]ethanoate; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)amino]ethanoate; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)amino]acetate; 2,2,2-trifluoroacetic acid CAS Name: 2-[[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]amino]acetic acid ethyl ester; 2,2,2-trifluoroacetic acid IUPAC Name: ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate; 2,2,2-trifluoroacetic acid Traditional Name: 2-[(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)amino]acetic acid ethyl ester; 2,2,2-trifluoroacetic acid Formula: C20H26F3N7O5 MolecularWeight: 501.45955

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CNC1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCOC(=O)CNC1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C18H25N7O3.C2HF3O2/c1-4-6-9-25-14-15(22-18(25)24-10-7-19-8-11-24)21-17(23(3)16(14)27)20-12-13(26)28-5-2;3-2(4,5)1(6)7/h19H,5,7-12H2,1-3H3,(H,20,21);(H,6,7)