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

Systemtic Name: 7-but-2-ynyl-2-methoxy-9-phenyl-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 7-but-2-ynyl-2-methoxy-9-phenyl-6-piperazin-1-yl-purin-8-one CAS Name: acetyl fluoride; 7-but-2-ynyl-2-methoxy-9-phenyl-6-(1-piperazinyl)-8-purinone IUPAC Name: acetyl fluoride; 7-but-2-ynyl-2-methoxy-9-phenyl-6-piperazin-1-ylpurin-8-one Traditional Name: acetyl fluoride; 7-but-2-ynyl-2-methoxy-9-phenyl-6-piperazino-purin-8-one Formula: C26H31F3N6O5 MolecularWeight: 564.55675

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C20H22N6O2.3C2H3FO/c1-3-4-12-25-16-17(24-13-10-21-11-14-24)22-19(28-2)23-18(16)26(20(25)27)15-8-6-5-7-9-15;3*1-2(3)4/h5-9,21H,10-14H2,1-2H3;3*1H3