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

Systemtic Name: 7-but-2-ynyl-2-ethoxy-9-methyl-6-piperazin-1-yl-purin-8-one; ethanoyl fluoride Openeye Name: acetyl fluoride; 7-but-2-ynyl-2-ethoxy-9-methyl-6-piperazin-1-yl-purin-8-one CAS Name: acetyl fluoride; 7-but-2-ynyl-2-ethoxy-9-methyl-6-(1-piperazinyl)-8-purinone IUPAC Name: acetyl fluoride; 7-but-2-ynyl-2-ethoxy-9-methyl-6-piperazin-1-ylpurin-8-one Traditional Name: acetyl fluoride; 7-but-2-ynyl-2-ethoxy-9-methyl-6-piperazino-purin-8-one Formula: C22H31F3N6O5 MolecularWeight: 516.51395

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=NC2=C(C(=N1)N3CCNCC3)N(C(=O)N2C)CC#CC.CC(=O)F.CC(=O)F.CC(=O)F

Isomeric SMILES

CCOC1=NC2=C(C(=N1)N3CCNCC3)N(C(=O)N2C)CC#CC.CC(=O)F.CC(=O)F.CC(=O)F

InChI

InChI=1S/C16H22N6O2.3C2H3FO/c1-4-6-9-22-12-13(20(3)16(22)23)18-15(24-5-2)19-14(12)21-10-7-17-8-11-21;3*1-2(3)4/h17H,5,7-11H2,1-3H3;3*1H3