Metabolite 5-fluorouracil
- Name
- 5-fluorouracil
- Description
- Not Available
- Structure
Structure for 5-fluorouracil
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 130.0772
Monoisotopic: 130.017855555 - Chemical Formula
- C4H3FN2O2
- InChI Key
- GHASVSINZRGABV-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
- IUPAC Name
- 5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- FC1=CNC(=O)NC1=O
- Reactions
- Floxuridine 5-fluorouracil
- Tegafur-uracil 3-hydroxytegafur, 4-hydroxytegafur, 5-hydroxytegafur, and dihydrotegafur
- Capecitabine 5’-Deoxy-5-fluorocytidine (5'-DFCR)
- 5’-Deoxy-5-fluorocytidine (5'-DFCR) 5’-Deoxy-5-fluorouridine (5'DFUR)
- 5’-Deoxy-5-fluorouridine (5'DFUR) 5-fluorouracil
- 5-fluorouracil dihydrofluorouracil (DHFU)
- 5-fluorouracil 5-fluorodeoxyuridine (5-FUdR)
- 5-fluorouracil 5-fluorouridine monophosphate (5-FUMP)
- 5-fluorouracil 5-fluouridine (5-FUR)
- 5’-Deoxy-5-fluorouridine (5'DFUR) 5-fluorouracil
- 5’-Deoxy-5-fluorocytidine (5'-DFCR) 5’-Deoxy-5-fluorouridine (5'DFUR)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 115.8284263 predictedDarkChem Lite v0.1.0 [M-H]- 115.8855263 predictedDarkChem Lite v0.1.0 [M-H]- 115.8201263 predictedDarkChem Lite v0.1.0 [M-H]- 118.47958 predictedDeepCCS 1.0 (2019) [M-H]- 115.8284263 predictedDarkChem Lite v0.1.0 [M-H]- 115.8855263 predictedDarkChem Lite v0.1.0 [M-H]- 115.8201263 predictedDarkChem Lite v0.1.0 [M-H]- 118.47958 predictedDeepCCS 1.0 (2019) [M+H]+ 116.9228263 predictedDarkChem Lite v0.1.0 [M+H]+ 116.8946263 predictedDarkChem Lite v0.1.0 [M+H]+ 116.9253263 predictedDarkChem Lite v0.1.0 [M+H]+ 121.56781 predictedDeepCCS 1.0 (2019) [M+H]+ 116.9228263 predictedDarkChem Lite v0.1.0 [M+H]+ 116.8946263 predictedDarkChem Lite v0.1.0 [M+H]+ 116.9253263 predictedDarkChem Lite v0.1.0 [M+H]+ 121.56781 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.6899263 predictedDarkChem Lite v0.1.0 [M+Na]+ 116.5913263 predictedDarkChem Lite v0.1.0 [M+Na]+ 116.6398263 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.12488 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.6899263 predictedDarkChem Lite v0.1.0 [M+Na]+ 116.5913263 predictedDarkChem Lite v0.1.0 [M+Na]+ 116.6398263 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.12488 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014684
- KEGG Compound
- C07649
- ChemSpider
- 3268
- BindingDB
- 50340677
- ChEBI
- 46345
- ChEMBL
- CHEMBL185
- ZINC
- ZINC000038212689
- PharmGKB
- PA128406956
- PDBe Ligand
- URF
- Wikipedia
- Fluorouracil
- Predicted Properties
Property Value Source Water Solubility 5.86 mg/mL ALOGPS logP -0.58 ALOGPS logP -0.66 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 7.18 Chemaxon pKa (Strongest Basic) -8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 58.2 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 26.17 m3·mol-1 Chemaxon Polarizability 9.46 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