5-Fluoro-2,4(1H,3H)-Pyrimidinedione 4-Oxime

CAS: 18014-44-3

Ref. 3D-FF87570

Product Information

• Name: 5-Fluoro-2,4(1H,3H)-Pyrimidinedione 4-Oxime
• Synonyms: N(4)-hydroxy-5-fluorocytosine, 5-fluoro-6-(hydroxyamino)pyrimidin-2(1H)-one
• CAS: 18014-44-3

Description

The conformational and rotameric properties of 5-fluoro-2,4(1H,3H)-pyrimidinedione 4-oxime (5F-2,4(1H,3H)-PDO) have been investigated by molecular mechanics calculations. The stabilization of the tautomeric isomers was found to be due to the steric hindrance between the hydrogen atom attached to the nitrogen atom and the methyl group in position 2. The interactions between 5F-2,4(1H,3H)-PDO and thymidine were studied at different temperatures. The protonation state of 5F-2,4(1H,3H)-PDO has been determined experimentally by elemental analysis and nuclear magnetic resonance spectroscopy. Structural isomers were also characterized by 1D and 2D NMR spectroscopy.

• Brand: Biosynth

Chemical properties

• Molecular weight: 145.09 g/mol
• Formula: C₄H₄FN₃O₂
• Purity: Min. 95%
• InChI: InChI=1S/C4H4FN3O2/c5-2-1-6-4(9)7-3(2)8-10/h1,10H,(H2,6,7,8,9)
• InChI key: InChIKey=AGMXBUQUJJTPLT-UHFFFAOYSA-N
• SMILES: O=c1ncc(F)c(NO)[nH]1