Metabolite β-ureidopropionic acid (FUPA)
- Name
- β-ureidopropionic acid (FUPA)
- Description
- Not Available
- Structure
Structure for β-ureidopropionic acid (FUPA)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 168.124
Monoisotopic: 168.054634941 - Chemical Formula
- C4H9FN2O4
- InChI Key
- WCDDVBMZJCXFKP-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H7FN2O3.H2O/c5-2(3(8)9)1-7-4(6)10;/h2H,1H2,(H,8,9)(H3,6,7,10);1H2
- IUPAC Name
- 3-(carbamoylamino)-2-fluoropropanoic acid hydrate
- SMILES
- O.NC(=O)NCC(F)C(O)=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)
- 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)
- Capecitabine 5’-Deoxy-5-fluorocytidine (5'-DFCR)
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 29.9 mg/mL ALOGPS logP -1.1 ALOGPS logP -1.2 Chemaxon logS -0.7 ALOGPS pKa (Strongest Acidic) 3.52 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.42 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 28.47 m3·mol-1 Chemaxon Polarizability 12.02 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon