Metabolite Sulfamethoxazole GSH conjugate
- Name
- Sulfamethoxazole GSH conjugate
- Description
- Not Available
- Structure
Structure for Sulfamethoxazole GSH conjugate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 606.65
Monoisotopic: 606.087253152 - Chemical Formula
- C20H26N6O10S3
- InChI Key
- MWMVGJQLWMXBGZ-JTWSNUQWSA-N
- InChI
- InChI=1S/C20H26N6O10S3/c1-11-8-16(24-36-11)26-39(34,35)13-4-2-12(3-5-13)25-38(33)37-10-15(19(30)22-9-18(28)29)23-17(27)7-6-14(21)20(31)32/h2-5,8,14-15,25H,6-7,9-10,21H2,1H3,(H,22,30)(H,23,27)(H,24,26)(H,28,29)(H,31,32)/t14-,15-,38?/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)sulfinyl]sulfanyl}ethyl]carbamoyl}butanoic acid
- SMILES
- CC1=CC(NS(=O)(=O)C2=CC=C(NS(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C=C2)=NO1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.56778 predictedDeepCCS 1.0 (2019) [M+H]+ 218.81415 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.65811 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.62 mg/mL ALOGPS logP -0.7 ALOGPS logP -4.6 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 1.6 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 260.12 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 138.04 m3·mol-1 Chemaxon Polarizability 56.17 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon