Metabolite 5,6-Dihydro-5-fluorouracil
- Name
- 5,6-Dihydro-5-fluorouracil
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 132.0931
Monoisotopic: 132.033505619 - Chemical Formula
- C4H5FN2O2
- InChI Key
- RAIRJKWTBBDDAR-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)
- IUPAC Name
- 5-fluoro-1,3-diazinane-2,4-dione
- SMILES
- OC1=NCC(F)C(O)=N1
- Reactions
- Floxuridine 5,6-Dihydro-5-fluorouracil
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.6478389 predictedDarkChem Lite v0.1.0 [M-H]- 116.6478389 predictedDarkChem Lite v0.1.0 [M-H]- 124.8342 predictedDeepCCS 1.0 (2019) [M-H]- 124.8342 predictedDeepCCS 1.0 (2019) [M+H]+ 117.4541389 predictedDarkChem Lite v0.1.0 [M+H]+ 117.4541389 predictedDarkChem Lite v0.1.0 [M+H]+ 127.78416 predictedDeepCCS 1.0 (2019) [M+H]+ 127.78416 predictedDeepCCS 1.0 (2019) [M+Na]+ 117.5025389 predictedDarkChem Lite v0.1.0 [M+Na]+ 117.5025389 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.26686 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.26686 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060402
- KEGG Compound
- C16630
- ChemSpider
- 108825
- ChEBI
- 80624
- ChEMBL
- CHEMBL219497
- Predicted Properties
Property Value Source Water Solubility 48.9 mg/mL ALOGPS logP -1.2 ALOGPS logP -1 Chemaxon logS -0.43 ALOGPS pKa (Strongest Acidic) 10.66 Chemaxon pKa (Strongest Basic) -8.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.2 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 25.39 m3·mol-1 Chemaxon Polarizability 10.22 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon