7-but-2-ynyl-9-methyl-6-piperazin-1-yl-3H-purine-2,8-dione; ethanoyl fluoride

Systemtic Name: 7-but-2-ynyl-9-methyl-6-piperazin-1-yl-3H-purine-2,8-dione; ethanoyl fluoride Openeye Name: acetyl fluoride; 7-but-2-ynyl-9-methyl-6-piperazin-1-yl-3H-purine-2,8-dione CAS Name: acetyl fluoride; 7-but-2-ynyl-9-methyl-6-(1-piperazinyl)-3H-purine-2,8-dione IUPAC Name: acetyl fluoride; 7-but-2-ynyl-9-methyl-6-piperazin-1-yl-3H-purine-2,8-dione Traditional Name: acetyl fluoride; 7-but-2-ynyl-9-methyl-6-piperazino-3H-purine-2,8-quinone Formula: C20H27F3N6O5 MolecularWeight: 488.46079

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H18N6O2.3C2H3FO/c1-3-4-7-20-10-11(18(2)14(20)22)16-13(21)17-12(10)19-8-5-15-6-9-19;3*1-2(3)4/h15H,5-9H2,1-2H3,(H,16,17,21);3*1H3