Metabolite Sumatriptan Metabolite Ester Glucuronide of GR49336
- Name
- Sumatriptan Metabolite Ester Glucuronide of GR49336
- Description
- Not Available
- Structure
Structure for Sumatriptan Metabolite Ester Glucuronide of GR49336
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 458.44
Monoisotopic: 458.09951609 - Chemical Formula
- C18H22N2O10S
- InChI Key
- LITWLFMIHOIPGH-PDHYLSHYSA-N
- InChI
- InChI=1S/C18H22N2O10S/c1-19-31(27,28)7-8-2-3-11-10(4-8)9(6-20-11)5-12(21)29-18-15(24)13(22)14(23)16(30-18)17(25)26/h2-4,6,13-16,18-20,22-24H,5,7H2,1H3,(H,25,26)/t13-,14-,15+,16-,18?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}acetyl)oxy]oxane-2-carboxylic acid
- SMILES
- CNS(=O)(=O)CC1=CC2=C(NC=C2CC(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.63301 predictedDeepCCS 1.0 (2019) [M+H]+ 191.79936 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.19914 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.09 mg/mL ALOGPS logP -0.84 ALOGPS logP -1.6 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 3.38 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 195.48 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 102.39 m3·mol-1 Chemaxon Polarizability 43.97 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon