7-but-2-ynyl-9-phenyl-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride

Systemtic Name: 7-but-2-ynyl-9-phenyl-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 7-but-2-ynyl-9-phenyl-6-piperazin-1-yl-purin-8-one CAS Name: acetyl fluoride; 7-but-2-ynyl-9-phenyl-6-(1-piperazinyl)-8-purinone IUPAC Name: acetyl fluoride; 7-but-2-ynyl-9-phenyl-6-piperazin-1-ylpurin-8-one Traditional Name: acetyl fluoride; 7-but-2-ynyl-9-phenyl-6-piperazino-purin-8-one Formula: C25H29F3N6O4 MolecularWeight: 534.53077

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=CN=C2N3CCNCC3)N(C1=O)C4=CC=CC=C4.CC(=O)F.CC(=O)F.CC(=O)F

Isomeric SMILES

CC#CCN1C2=C(N=CN=C2N3CCNCC3)N(C1=O)C4=CC=CC=C4.CC(=O)F.CC(=O)F.CC(=O)F

InChI

InChI=1S/C19H20N6O.3C2H3FO/c1-2-3-11-24-16-17(23-12-9-20-10-13-23)21-14-22-18(16)25(19(24)26)15-7-5-4-6-8-15;3*1-2(3)4/h4-8,14,20H,9-13H2,1H3;3*1H3