Zileuton N-glucuronide
Basic information
- CAS
141056-63-5- Standard SMILES
CC(c1cc2ccccc2s1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(N)=O- InChIKey
CYYKQHWQVGZJRJ-UPZRFPAJSA-N- Molecular formula
- C17H20N2O8S
- Average molar mass
- 412.4 g/mol
- Monoisotopic mass
- 412.09403677
Overview
Zileuton O-glucuronide is a carbohydrate acid derivative.
Names & identifiers
- Preferred name
- Zileuton N-glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- Zileuton β-D-Glucuronide
- Molecular formula
- C17H20N2O8S
- Molecular weight
- 412.42
Names & synonyms
141056-63-5Zileuton N-glucuronideLDE6PT2VKHbeta-D-Glucopyranuronic acid, 1-O-((aminocarbonyl)(1-benzo(b)thien-2-ylethyl)amino)-.BETA.-D-GLUCOPYRANURONIC ACID, 1-O-((AMINOCARBONYL)(1-BENZO(B)THIEN-2-YLETHYL)AMINO)-RefChem:203483Zileuton O-glucuronideUNII-LDE6PT2VKH(2S,3S,4S,5R,6S)-6-[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidZILEUTON BETA-D-GLUCURONIDEZileuton GlucuronideDTXSID70858570
Show more names
Zileuton β-D-Glucuronide1-O-[(AMinocarbonyl)(1-benzo[b]thien-2-ylethyl)aMino]-β-D-glucopyranuronic Acidβ-D-Glucopyranuronic acid, 1-O-[(aminocarbonyl)(1-benzo[b]thien-2-ylethyl)amino]- (9CI)
CHEBI:185346NS001169771-O-{[1-(1-Benzothiophen-2-yl)ethyl](carbamoyl)amino}-beta-D-glucopyranuronic acid
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 191 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 596
Physicochemical properties
- Boiling point
- 700.9 · 700.9±70.0 °C(Predicted)
- Density
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- pka
- 2.84 · 2.84±0.70(Predicted)
- FDA UNII
- 6 PT2VKH · LDE6PT2VKH
Chemistry & industry
Pharmacology
Metabolism/MetabolitesZileuton O-glucuronide is a known human metabolite of Zileuton.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesA metabolite of Zileuton (Z420000).
Additional notes
DefinitionChEBI: Zileuton O-glucuronide is a carbohydrate acid derivative.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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