Basic information
- CAS
191873-41-3- Standard SMILES
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
AVGRGNFEIQMATO-UHZRXMQZSA-N- Molecular formula
- C22H26FN3O8
- Average molar mass
- 479.5 g/mol
- Monoisotopic mass
- 479.17039296
Names & identifiers
- Preferred name
- N-(2-[(Ethoxycarbonyl)amino]-5-{[(4-fluorophenyl)methyl]amino}phenyl)-beta-D-glucopyranuronosylamine
- IUPAC
- (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methylamino]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- 1-Deoxy-1-[[2-[(ethoxycarbonyl)aMino]-5-[[(4-fluorophenyl)Methyl]aMino]phenyl]aMino] β-D-Glucopyranuronic Acid
- Molecular formula
- C22H26FN3O8
- Molecular weight
- 479.46
Names & synonyms
191873-41-3Retigabine N-Beta-D-Glucuronide Sodium SaltDTXSID20858368(2S,3S,4S,5R,6R)-6-((2-((Ethoxycarbonyl)amino)-5-((4-fluorobenzyl)amino)phenyl)amino)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidN-(2-[(Ethoxycarbonyl)amino]-5-{[(4-fluorophenyl)methyl]amino}phenyl)-beta-D-glucopyranuronosylamineRetigabine N-β-D-GlucuronideRetigabine N-β-D-Glucuronide SodiuM Salt1-Deoxy-1-[[2-[(ethoxycarbonyl)aMino]-5-[[(4-fluorophenyl)Methyl]aMino]phenyl]aMino] β-D-Glucopyranuronic Acidβ-D-Glucopyranuronic acid, 1-deoxy-1-[[2-[(ethoxycarbonyl)amino]-5-[[(4-fluorophenyl)methyl]amino]phenyl]amino]-(2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methylamino]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Database identifiers
- CAS
191873-41-3- PubChem CID
- 71752020
- DTXSID
DTXSID20858368- Nikkaji
- J1.120.587I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 681
Physicochemical properties
- Melting point
- 139 · 139 - 143°C
- Boiling point
- 707.638 · 707.638±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.567 · 1.567±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 2.893 · 2.893±0.70(predicted)
- color
- White to Pale Beige
- FDA UNII
- 7 T7E2H22N · F7T7E2H22N
Chemistry & industry
Applications
UsesSodium salt of Retigabine N-β-D-Glucuronide is the major metabolite of the antiepileptic drug Retigabine (R189050) that is produced via N-glucuronidation in humans.
Suppliers4 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…