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

Systemtic Name: 7-but-2-ynyl-2-chloranyl-9-(phenylmethyl)-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 9-benzyl-7-but-2-ynyl-2-chloro-6-piperazin-1-yl-purin-8-one CAS Name: acetyl fluoride; 7-but-2-ynyl-2-chloro-9-(phenylmethyl)-6-(1-piperazinyl)-8-purinone IUPAC Name: acetyl fluoride; 9-benzyl-7-but-2-ynyl-2-chloro-6-piperazin-1-ylpurin-8-one Traditional Name: acetyl fluoride; 9-benzyl-7-but-2-ynyl-2-chloro-6-piperazino-purin-8-one Formula: C26H30ClF3N6O4 MolecularWeight: 583.00241

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N=C2N3CCNCC3)Cl)N(C1=O)CC4=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)CC4=CC=CC=C4.CC(=O)F.CC(=O)F.CC(=O)F

InChI

InChI=1S/C20H21ClN6O.3C2H3FO/c1-2-3-11-26-16-17(25-12-9-22-10-13-25)23-19(21)24-18(16)27(20(26)28)14-15-7-5-4-6-8-15;3*1-2(3)4/h4-8,22H,9-14H2,1H3;3*1H3