7-but-2-ynyl-9-(4-ethenylphenyl)-2-methoxy-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride

Systemtic Name: 7-but-2-ynyl-9-(4-ethenylphenyl)-2-methoxy-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-(4-vinylphenyl)purin-8-one CAS Name: acetyl fluoride; 7-but-2-ynyl-9-(4-ethenylphenyl)-2-methoxy-6-(1-piperazinyl)-8-purinone IUPAC Name: acetyl fluoride; 7-but-2-ynyl-9-(4-ethenylphenyl)-2-methoxy-6-piperazin-1-ylpurin-8-one Traditional Name: acetyl fluoride; 7-but-2-ynyl-2-methoxy-6-piperazino-9-(4-vinylphenyl)purin-8-one Formula: C28H33F3N6O5 MolecularWeight: 590.59403

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24N6O2.3C2H3FO/c1-4-6-13-27-18-19(26-14-11-23-12-15-26)24-21(30-3)25-20(18)28(22(27)29)17-9-7-16(5-2)8-10-17;3*1-2(3)4/h5,7-10,23H,2,11-15H2,1,3H3;3*1H3