Sulfamethoxazole b-D-glucuronide
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Basic information
- CAS
14365-52-7- Standard SMILES
Cc1cc(N([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)S(=O)(=O)c2ccc(N)cc2)no1- InChIKey
BLFOMTRQSZIMKK-SBJFKYEJSA-N- Molecular formula
- C16H19N3O9S
- Average molar mass
- 429.4 g/mol
- Monoisotopic mass
- 429.08420037
Names & identifiers
- Preferred name
- Sulfamethoxazole b-D-glucuronide
- IUPAC
- (2S,3S,4S,5R,6R)-6-[(4-aminophenyl)sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- Sulfamethoxazole -D-Glucuronide
- Molecular formula
- C16H19N3O9S
- Molecular weight
- 429.4
Names & synonyms
Sulfamethoxazole b-D-glucuronide14365-52-7Sulfamethoxazole beta-D-GlucuronideDTXSID501303339N-(4-Aminobenzene-1-sulfonyl)-N-(5-methyl-1,2-oxazol-3-yl)-beta-D-glucopyranuronosylamineModafinil Impurity 14-d10Sulfamethoxazole N1-glucuronideSulfamethoxazole -D-GlucuronideSulfamethoxazole β-D-Glucuronideβ-D-Glucopyranuronic acid, 1-[[(4-aminophenyl)sulfonyl](5-methyl-3-isoxazolyl)amino]-1-deoxy-
Database identifiers
- CAS
14365-52-7- PubChem CID
- 71752291
- DTXSID
DTXSID501303339- Nikkaji
- J627.495A
Properties
Computed structural propertiesFilling in
- XLogP
- -0.8
- Topological polar surface area
- 205 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 694
Physicochemical properties
- Melting point
- 209 · 209-212C
- Boiling point
- 798.1 · 798.1±70.0 °C(Predicted)
- Density
- 1.728 · 1.728±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 2.7 · 2.70±0.70(Predicted)
- color
- White to Dark Orange
- Stability
- Hygroscopic
Chemistry & industry
Applications
UsesThe main metabolite of Sulfamethoxazole.
Additional notes
DefinitionChEBI: 3,4,5-Trihydroxy-6-[N-(5-methyl-1,2-oxazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid is a N-glycosyl compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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