[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl] 2,2,2-tris(fluoranyl)ethaneperoxoate

Systemtic Name: [7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl] 2,2,2-tris(fluoranyl)ethaneperoxoate Openeye Name: [7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-yl-purin-2-yl] 2,2,2-trifluoroperoxyacetate CAS Name: 2,2,2-trifluoroethaneperoxoic acid [7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-(1-piperazinyl)-2-purinyl] ester IUPAC Name: [7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl] 2,2,2-trifluoroethaneperoxoate Traditional Name: 2,2,2-trifluoroperacetic acid [7-but-2-ynyl-1-(4-cyanobenzyl)-6-keto-8-piperazino-purin-2-yl] ester Formula: C23H20F3N7O4 MolecularWeight: 515.44461

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)CC4=CC=C(C=C4)C#N)OOC(=O)C(F)(F)F

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)CC4=CC=C(C=C4)C#N)OOC(=O)C(F)(F)F

InChI

InChI=1S/C23H20F3N7O4/c1-2-3-10-32-17-18(29-21(32)31-11-8-28-9-12-31)30-22(37-36-20(35)23(24,25)26)33(19(17)34)14-16-6-4-15(13-27)5-7-16/h4-7,28H,8-12,14H2,1H3