Metabolite Tizoxanide glucuronide
- Name
- Tizoxanide glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- XA8XRC57UL
- CAS number
- Not Available
- Weight
- Average: 441.369
Monoisotopic: 441.047814405 - Chemical Formula
- C16H15N3O10S
- InChI Key
- UJTOVSZPBVTOMC-VDQYPUQXSA-N
- InChI
- InChI=1S/C16H15N3O10S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23)/t9-,10-,11+,12-,15?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy}oxane-2-carboxylic acid
- SMILES
- O[C@H]1C(OC2=CC=CC=C2C(=O)NC2=NC=C(S2)[N+]([O-])=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
- Reactions
- Nitazoxanide Tizoxanide glucuronide
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05fr-9413300000-b8cd7da8e2e5ca4a3e4a - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 207.4067285 predictedDarkChem Lite v0.1.0 [M-H]- 177.26503 predictedDeepCCS 1.0 (2019) [M+H]+ 209.5720285 predictedDarkChem Lite v0.1.0 [M+H]+ 179.39262 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.2539285 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.15004 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060643
- ChemSpider
- 35031766
- Predicted Properties
Property Value Source Water Solubility 0.0958 mg/mL ALOGPS logP -0.31 ALOGPS logP 0.26 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 2.88 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 201.58 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 95.75 m3·mol-1 Chemaxon Polarizability 39.69 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon