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

Systemtic Name: 7-but-2-ynyl-2-chloranyl-9-phenyl-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 7-but-2-ynyl-2-chloro-9-phenyl-6-piperazin-1-yl-purin-8-one CAS Name: acetyl fluoride; 7-but-2-ynyl-2-chloro-9-phenyl-6-(1-piperazinyl)-8-purinone IUPAC Name: acetyl fluoride; 7-but-2-ynyl-2-chloro-9-phenyl-6-piperazin-1-ylpurin-8-one Traditional Name: acetyl fluoride; 7-but-2-ynyl-2-chloro-9-phenyl-6-piperazino-purin-8-one Formula: C25H28ClF3N6O4 MolecularWeight: 568.97583

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19ClN6O.3C2H3FO/c1-2-3-11-25-15-16(24-12-9-21-10-13-24)22-18(20)23-17(15)26(19(25)27)14-7-5-4-6-8-14;3*1-2(3)4/h4-8,21H,9-13H2,1H3;3*1H3