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

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

Systemtic Name:7-but-2-ynyl-2-chloranyl-9-phenethyl-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride
Openeye Name:acetyl fluoride; 7-but-2-ynyl-2-chloro-9-phenethyl-6-piperazin-1-yl-purin-8-one
CAS Name:acetyl fluoride; 7-but-2-ynyl-2-chloro-9-phenethyl-6-(1-piperazinyl)-8-purinone
IUPAC Name:acetyl fluoride; 7-but-2-ynyl-2-chloro-9-phenethyl-6-piperazin-1-ylpurin-8-one
Traditional Name:acetyl fluoride; 7-but-2-ynyl-2-chloro-9-phenethyl-6-piperazino-purin-8-one
Formula: C27H32ClF3N6O4
MolecularWeight: 597.02899
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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N=C2N3CCNCC3)Cl)N(C1=O)CCC4=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)CCC4=CC=CC=C4.CC(=O)F.CC(=O)F.CC(=O)F


InChI

InChI=1S/C21H23ClN6O.3C2H3FO/c1-2-3-12-27-17-18(26-14-10-23-11-15-26)24-20(22)25-19(17)28(21(27)29)13-9-16-7-5-4-6-8-16;3*1-2(3)4/h4-8,23H,9-15H2,1H3;3*1H3


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