Metabolite Sulfamethoxazole N-glucuronide
- Name
- Sulfamethoxazole N-glucuronide
- Description
- Not Available
- Structure
Structure for Sulfamethoxazole N-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 445.4
Monoisotopic: 445.079114998 - Chemical Formula
- C16H19N3O10S
- InChI Key
- BLOHWZRAPIYFNR-AKFOCJAPSA-N
- InChI
- InChI=1S/C16H19N3O10S/c1-7-6-10(18-28-7)19-30(25,26)9-4-2-8(3-5-9)17-29-16-13(22)11(20)12(21)14(27-16)15(23)24/h2-6,11-14,16-17,20-22H,1H3,(H,18,19)(H,23,24)/t11-,12-,13+,14-,16?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)oxy]oxane-2-carboxylic acid
- SMILES
- CC1=CC(NS(=O)(=O)C2=CC=C(NOC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=NO1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.49464 predictedDeepCCS 1.0 (2019) [M+H]+ 190.89021 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.69193 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.55 mg/mL ALOGPS logP 0.08 ALOGPS logP -1.4 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 2.9 Chemaxon pKa (Strongest Basic) 3.57 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 200.68 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 98.79 m3·mol-1 Chemaxon Polarizability 42.09 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon