Metabolite 9-hydroxy topiramate
- Name
- 9-hydroxy topiramate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 355.36
Monoisotopic: 355.093702434 - Chemical Formula
- C12H21NO9S
- InChI Key
- RWNDWLAEFHRSEG-VZSYODPGSA-N
- InChI
- InChI=1S/C12H21NO9S/c1-10(2)21-9-8-7(19-11(3,5-14)20-8)4-17-12(9,22-10)6-18-23(13,15)16/h7-9,14H,4-6H2,1-3H3,(H2,13,15,16)/t7-,8-,9+,11-,12+/m1/s1
- IUPAC Name
- [(1R,2S,6S,9R,11R)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate
- SMILES
- [H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])O[C@](C)(CO)O2
- Reactions
- Topiramate 9-hydroxy topiramate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.5786365 predictedDarkChem Lite v0.1.0 [M-H]- 177.34666 predictedDeepCCS 1.0 (2019) [M+H]+ 181.1464365 predictedDarkChem Lite v0.1.0 [M+H]+ 180.60674 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.5595365 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.104 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23936379
- ZINC
- ZINC000022061272
- Predicted Properties
Property Value Source Water Solubility 11.7 mg/mL ALOGPS logP 0.62 ALOGPS logP -0.58 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 11.09 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 135.77 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 73.68 m3·mol-1 Chemaxon Polarizability 32.98 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