Metabolite 3-hydroxytegafur
- Name
- 3-hydroxytegafur
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 216.168
Monoisotopic: 216.054634941 - Chemical Formula
- C8H9FN2O4
- InChI Key
- LSPXWMNNFIJOEM-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9FN2O4/c9-4-3-11(8(14)10-6(4)13)7-5(12)1-2-15-7/h3,5,7,12H,1-2H2,(H,10,13,14)
- IUPAC Name
- 5-fluoro-1-(3-hydroxyoxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- OC1CCOC1N1C=C(F)C(=O)NC1=O
- Reactions
- Tegafur-uracil 3-hydroxytegafur, 4-hydroxytegafur, 5-hydroxytegafur, and dihydrotegafur
- 5-hydroxytegafur 5-fluorouracil
- 5-fluorouracil 5-FUH2
- 5-fluorouracil 5-fluorodeoxyuridine-monophosphate and 5-fluorouridine-triphosphate
- 5-hydroxytegafur 5-fluorouracil
- Tegafur-uracil 3-hydroxytegafur, 4-hydroxytegafur, 5-hydroxytegafur, and dihydrotegafur
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.91353 predictedDeepCCS 1.0 (2019) [M+H]+ 140.65256 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.2295 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 486901
- Predicted Properties
Property Value Source Water Solubility 37.1 mg/mL ALOGPS logP -0.71 ALOGPS logP -0.9 Chemaxon logS -0.77 ALOGPS pKa (Strongest Acidic) 8.07 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 78.87 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 45.71 m3·mol-1 Chemaxon Polarizability 18.35 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