Metabolite 2,3-Desisopropylidene Topiramate
- Name
- 2,3-Desisopropylidene Topiramate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- SFN8AL5KYK
- CAS number
- Not Available
- Weight
- Average: 299.29
Monoisotopic: 299.067487685 - Chemical Formula
- C9H17NO8S
- InChI Key
- VQFMBYSMXMIARD-JAGXHNFQSA-N
- InChI
- InChI=1S/C9H17NO8S/c1-8(2)17-5-3-15-9(12,4-16-19(10,13)14)7(11)6(5)18-8/h5-7,11-12H,3-4H2,1-2H3,(H2,10,13,14)/t5-,6-,7+,9-/m1/s1
- IUPAC Name
- [(3aR,6R,7S,7aS)-6,7-dihydroxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl sulfamate
- SMILES
- [H][C@@]12CO[C@](O)(COS(N)(=O)=O)[C@@]([H])(O)[C@]1([H])OC(C)(C)O2
- Reactions
- Topiramate 2,3-Desisopropylidene Topiramate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.1306373 predictedDarkChem Lite v0.1.0 [M-H]- 169.11632 predictedDeepCCS 1.0 (2019) [M+H]+ 167.7470373 predictedDarkChem Lite v0.1.0 [M+H]+ 171.84096 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.0674373 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.53304 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23935835
- ZINC
- ZINC000022056138
- Predicted Properties
Property Value Source Water Solubility 49.4 mg/mL ALOGPS logP -0.18 ALOGPS logP -1.6 Chemaxon logS -0.78 ALOGPS pKa (Strongest Acidic) 10.16 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 137.54 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.1 m3·mol-1 Chemaxon Polarizability 27.36 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon