6-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-2-chloranyl-9-methyl-purin-8-one; ethanoyl fluoride

Systemtic Name: 6-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-2-chloranyl-9-methyl-purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 6-(3-amino-1-piperidyl)-7-but-2-ynyl-2-chloro-9-methyl-purin-8-one CAS Name: acetyl fluoride; 6-(3-amino-1-piperidinyl)-7-but-2-ynyl-2-chloro-9-methyl-8-purinone IUPAC Name: acetyl fluoride; 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one Traditional Name: acetyl fluoride; 6-(3-aminopiperidino)-7-but-2-ynyl-2-chloro-9-methyl-purin-8-one Formula: C21H28ClF3N6O4 MolecularWeight: 520.93303

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N=C2N3CCCC(C3)N)Cl)N(C1=O)C.CC(=O)F.CC(=O)F.CC(=O)F

Isomeric SMILES

CC#CCN1C2=C(N=C(N=C2N3CCCC(C3)N)Cl)N(C1=O)C.CC(=O)F.CC(=O)F.CC(=O)F

InChI

InChI=1S/C15H19ClN6O.3C2H3FO/c1-3-4-8-22-11-12(20(2)15(22)23)18-14(16)19-13(11)21-7-5-6-10(17)9-21;3*1-2(3)4/h10H,5-9,17H2,1-2H3;3*1H3