7-[(E)-but-2-enyl]-2-chloranyl-9-methyl-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride

Systemtic Name: 7-[(E)-but-2-enyl]-2-chloranyl-9-methyl-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 7-[(E)-but-2-enyl]-2-chloro-9-methyl-6-piperazin-1-yl-purin-8-one CAS Name: acetyl fluoride; 7-[(E)-but-2-enyl]-2-chloro-9-methyl-6-(1-piperazinyl)-8-purinone IUPAC Name: acetyl fluoride; 7-[(E)-but-2-enyl]-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one Traditional Name: acetyl fluoride; 7-[(E)-but-2-enyl]-2-chloro-9-methyl-6-piperazino-purin-8-one Formula: C20H28ClF3N6O4 MolecularWeight: 508.92233

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C/C=C/CN1C2=C(N=C(N=C2N3CCNCC3)Cl)N(C1=O)C.CC(=O)F.CC(=O)F.CC(=O)F

InChI

InChI=1S/C14H19ClN6O.3C2H3FO/c1-3-4-7-21-10-11(19(2)14(21)22)17-13(15)18-12(10)20-8-5-16-6-9-20;3*1-2(3)4/h3-4,16H,5-9H2,1-2H3;3*1H3/b4-3+;;;