Metabolite 5’-Deoxy-5-fluorouridine (5'DFUR)
- Name
- 5’-Deoxy-5-fluorouridine (5'DFUR)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 246.1924
Monoisotopic: 246.065199677 - Chemical Formula
- C9H11FN2O5
- InChI Key
- ZWAOHEXOSAUJHY-ZIYNGMLESA-N
- InChI
- InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1
- IUPAC Name
- 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(O)=NC1=O
- Reactions
- 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)
- dihydrofluorouracil (DHFU) β-ureidopropionic acid (FUPA)
- β-ureidopropionic acid (FUPA) Urea and fluoro-β-alanine (FBAL)
- dihydrofluorouracil (DHFU) β-ureidopropionic acid (FUPA)
- 5-fluorouracil 5-fluorodeoxyuridine (5-FUdR)
- 5-fluorodeoxyuridine (5-FUdR) 5-fluorodeoxyuridine monophosphate (5-FdUMP)
- 5-fluorodeoxyuridine monophosphate (5-FdUMP) 5-fluorodeoxyuridine diphosphate (5-FdUDP)
- 5-fluorodeoxyuridine diphosphate (5-FdUDP) 5-fluorodeoxyuridine triphosphate (5-FdUTP)
- 5-fluorodeoxyuridine triphosphate (5-FdUTP) 5-fluorodeoxyuridine monophosphate (5-FdUMP)
- 5-fluorodeoxyuridine diphosphate (5-FdUDP) 5-fluorodeoxyuridine triphosphate (5-FdUTP)
- 5-fluorodeoxyuridine monophosphate (5-FdUMP) 5-fluorodeoxyuridine diphosphate (5-FdUDP)
- 5-fluorodeoxyuridine (5-FUdR) 5-fluorodeoxyuridine monophosphate (5-FdUMP)
- 5-fluorouracil 5-fluorouridine monophosphate (5-FUMP)
- 5-fluorouridine monophosphate (5-FUMP) 5-fluorouridine diphosphate (5-FUDP)
- 5-fluorouridine diphosphate (5-FUDP) 5-fluorouridine triphosphate (5-FUTP)
- 5-fluorouridine triphosphate (5-FUTP) 5-FUDP-hexose
- 5-fluorouridine diphosphate (5-FUDP) 5-fluorodeoxyuridine diphosphate (5-FdUDP)
- 5-fluorodeoxyuridine diphosphate (5-FdUDP) 5-fluorodeoxyuridine triphosphate (5-FdUTP)
- 5-fluorodeoxyuridine triphosphate (5-FdUTP) 5-fluorodeoxyuridine monophosphate (5-FdUMP)
- 5-fluorodeoxyuridine diphosphate (5-FdUDP) 5-fluorodeoxyuridine monophosphate (5-FdUMP)
- 5-fluorodeoxyuridine diphosphate (5-FdUDP) 5-fluorodeoxyuridine triphosphate (5-FdUTP)
- 5-fluorouridine diphosphate (5-FUDP) 5-fluorouridine triphosphate (5-FUTP)
- 5-fluorouridine monophosphate (5-FUMP) 5-fluorouridine diphosphate (5-FUDP)
- 5-fluorouracil 5-fluouridine (5-FUR)
- 5-fluouridine (5-FUR) 5-fluorouridine monophosphate (5-FUMP)
- 5-fluorouridine monophosphate (5-FUMP) 5-fluorouridine diphosphate (5-FUDP)
- 5-fluorouridine diphosphate (5-FUDP) 5-fluorouridine triphosphate (5-FUTP)
- 5-fluorouridine triphosphate (5-FUTP) 5-FUDP-hexose
- 5-fluorouridine diphosphate (5-FUDP) 5-fluorouridine triphosphate (5-FUTP)
- 5-fluorouridine monophosphate (5-FUMP) 5-fluorouridine diphosphate (5-FUDP)
- 5-fluouridine (5-FUR) 5-fluorouridine monophosphate (5-FUMP)
- 5-fluorouracil dihydrofluorouracil (DHFU)
- 5’-Deoxy-5-fluorouridine (5'DFUR) 5-fluorouracil
- 5’-Deoxy-5-fluorocytidine (5'-DFCR) 5’-Deoxy-5-fluorouridine (5'DFUR)
- Capecitabine 5’-Deoxy-5-fluorocytidine (5'-DFCR)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.2577097 predictedDarkChem Lite v0.1.0 [M-H]- 153.0681 predictedDeepCCS 1.0 (2019) [M-H]- 157.2577097 predictedDarkChem Lite v0.1.0 [M-H]- 153.0681 predictedDeepCCS 1.0 (2019) [M+H]+ 159.3055097 predictedDarkChem Lite v0.1.0 [M+H]+ 155.46422 predictedDeepCCS 1.0 (2019) [M+H]+ 159.3055097 predictedDarkChem Lite v0.1.0 [M+H]+ 155.46422 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.6968097 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.49538 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.6968097 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.49538 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060406
- KEGG Compound
- C12739
- ChemSpider
- 17322
- BindingDB
- 50132295
- ChEBI
- 31521
- ChEMBL
- CHEMBL1130
- ZINC
- ZINC000001319177
- Predicted Properties
Property Value Source Water Solubility 37.7 mg/mL ALOGPS logP -0.77 ALOGPS logP -1.2 Chemaxon logS -0.81 ALOGPS pKa (Strongest Acidic) 8.07 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.1 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 51.22 m3·mol-1 Chemaxon Polarizability 20.99 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon