2-chloranyl-9-methyl-6-piperazin-1-yl-7H-purin-8-one; ethanoyl fluoride

Systemtic Name: 2-chloranyl-9-methyl-6-piperazin-1-yl-7H-purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one CAS Name: acetyl fluoride; 2-chloro-9-methyl-6-(1-piperazinyl)-7H-purin-8-one IUPAC Name: acetyl fluoride; 2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one Traditional Name: acetyl fluoride; 2-chloro-9-methyl-6-piperazino-7H-purin-8-one Formula: C16H22ClF3N6O4 MolecularWeight: 454.83189

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)F.CC(=O)F.CC(=O)F.CN1C2=C(C(=NC(=N2)Cl)N3CCNCC3)NC1=O

Isomeric SMILES

CC(=O)F.CC(=O)F.CC(=O)F.CN1C2=C(C(=NC(=N2)Cl)N3CCNCC3)NC1=O

InChI

InChI=1S/C10H13ClN6O.3C2H3FO/c1-16-7-6(13-10(16)18)8(15-9(11)14-7)17-4-2-12-3-5-17;3*1-2(3)4/h12H,2-5H2,1H3,(H,13,18);3*1H3