Metabolite R,R-Hydroxybupropion glucuronide
- Name
- R,R-Hydroxybupropion glucuronide
- Description
- Not Available
- Structure
Structure for R,R-Hydroxybupropion glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 431.87
Monoisotopic: 431.1346945 - Chemical Formula
- C19H26ClNO8
- InChI Key
- JNZCHRGIKZTWNU-GOCOBDJRSA-N
- InChI
- InChI=1S/C19H26ClNO8/c1-9-19(27-8-18(2,3)21-9,10-5-4-6-11(20)7-10)29-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-7,9,12-15,17,21-24H,8H2,1-3H3,(H,25,26)/t9-,12+,13+,14-,15+,17?,19-/m1/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[(2S,3R)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- C[C@H]1NC(C)(C)CO[C@]1(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC=CC(Cl)=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.25963 predictedDeepCCS 1.0 (2019) [M+H]+ 200.15527 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.41394 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.37 mg/mL ALOGPS logP 0.78 ALOGPS logP -1 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 3.15 Chemaxon pKa (Strongest Basic) 7.54 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 137.71 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 100.08 m3·mol-1 Chemaxon Polarizability 41.62 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon