Metabolite Dapagliflozin BMS-639432, M12 metabolite
- Name
- Dapagliflozin BMS-639432, M12 metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 4Q4V69OR2P
- CAS number
- Not Available
- Weight
- Average: 424.87
Monoisotopic: 424.1288808 - Chemical Formula
- C21H25ClO7
- InChI Key
- CUYACVYWMLAWJY-KPMIJUJFSA-N
- InChI
- InChI=1S/C21H25ClO7/c1-2-28-13-6-3-11(4-7-13)17(24)14-9-12(5-8-15(14)22)21-20(27)19(26)18(25)16(10-23)29-21/h3-9,16-21,23-27H,2,10H2,1H3/t16-,17?,18-,19+,20-,21+/m1/s1
- IUPAC Name
- (2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)(hydroxy)methyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- CCOC1=CC=C(C=C1)C(O)C1=C(Cl)C=CC(=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Reactions
- Dapagliflozin Dapagliflozin BMS-639432, M12 metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.98932 predictedDeepCCS 1.0 (2019) [M+H]+ 189.24506 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.05824 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 34984776
- Predicted Properties
Property Value Source Water Solubility 0.346 mg/mL ALOGPS logP 1.36 ALOGPS logP 1.04 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 12.52 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 119.61 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 106.29 m3·mol-1 Chemaxon Polarizability 43.77 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon