Metabolite 5-FUDP-hexose
- Name
- 5-FUDP-hexose
- Description
- Not Available
- Structure
Structure for 5-FUDP-hexose
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 582.32
Monoisotopic: 582.066334892 - Chemical Formula
- C16H25FN2O16P2
- InChI Key
- OKNFDCPPLZCZQV-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H25FN2O16P2/c17-6-2-19(16(27)18-14(6)26)15-12(25)11(24)9(33-15)4-32-36(28,29)35-37(30,31)34-13-5(3-20)10(23)7(21)1-8(13)22/h2,5,7-13,15,20-25H,1,3-4H2,(H,28,29)(H,30,31)(H,18,26,27)
- IUPAC Name
- {[5-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[3,4,6-trihydroxy-2-(hydroxymethyl)cyclohexyl]oxy})phosphoryl]oxy})phosphinic acid
- SMILES
- OCC1C(O)C(O)CC(O)C1OP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)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)
- 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 20.5 mg/mL ALOGPS logP -1.2 ALOGPS logP -5 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 1.84 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 282.31 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 110.3 m3·mol-1 Chemaxon Polarizability 46.62 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon