Metabolite Oxazepam glucuronide
- Name
- Oxazepam glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 26IK2C76NO
- CAS number
- Not Available
- Weight
- Average: 462.837
Monoisotopic: 462.082993301 - Chemical Formula
- C21H19ClN2O8
- InChI Key
- FIKQKGFUBZQEBL-IFBJMGMISA-N
- InChI
- InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-[(7-chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 210.7641629 predictedDarkChem Lite v0.1.0 [M-H]- 194.8302 predictedDeepCCS 1.0 (2019) [M+H]+ 210.7889629 predictedDarkChem Lite v0.1.0 [M+H]+ 197.22575 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.2779629 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.13849 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0041969
- ChemSpider
- 141329
- ChEBI
- 168654
- Predicted Properties
Property Value Source Water Solubility 0.101 mg/mL ALOGPS logP 1.37 ALOGPS logP 2.2 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 1.3 Chemaxon pKa (Strongest Basic) -0.91 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 161.4 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 110.93 m3·mol-1 Chemaxon Polarizability 44.29 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon