7-but-2-ynyl-2-(dimethylamino)-9-methyl-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride

Systemtic Name: 7-but-2-ynyl-2-(dimethylamino)-9-methyl-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 7-but-2-ynyl-2-(dimethylamino)-9-methyl-6-piperazin-1-yl-purin-8-one CAS Name: acetyl fluoride; 7-but-2-ynyl-2-(dimethylamino)-9-methyl-6-(1-piperazinyl)-8-purinone IUPAC Name: acetyl fluoride; 7-but-2-ynyl-2-(dimethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one Traditional Name: acetyl fluoride; 7-but-2-ynyl-2-(dimethylamino)-9-methyl-6-piperazino-purin-8-one Formula: C22H32F3N7O4 MolecularWeight: 515.52919

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N=C2N3CCNCC3)N(C)C)N(C1=O)C.CC(=O)F.CC(=O)F.CC(=O)F

Isomeric SMILES

CC#CCN1C2=C(N=C(N=C2N3CCNCC3)N(C)C)N(C1=O)C.CC(=O)F.CC(=O)F.CC(=O)F

InChI

InChI=1S/C16H23N7O.3C2H3FO/c1-5-6-9-23-12-13(21(4)16(23)24)18-15(20(2)3)19-14(12)22-10-7-17-8-11-22;3*1-2(3)4/h17H,7-11H2,1-4H3;3*1H3