Metabolite ACT-333679 glucuronide
- Name
- ACT-333679 glucuronide
- Description
- Not Available
- Structure
Structure for ACT-333679 glucuronide
- Synonyms
- Not Available
- UNII
- ME9QGL9THJ
- CAS number
- Not Available
- Weight
- Average: 595.649
Monoisotopic: 595.252979783 - Chemical Formula
- C31H37N3O9
- InChI Key
- WBXBYPNNVWZVPR-JKOZAGNGSA-N
- InChI
- InChI=1S/C31H37N3O9/c1-19(2)34(22-17-32-24(20-11-5-3-6-12-20)25(33-22)21-13-7-4-8-14-21)15-9-10-16-41-18-23(35)42-31-28(38)26(36)27(37)29(43-31)30(39)40/h3-8,11-14,17,19,26-29,31,36-38H,9-10,15-16,18H2,1-2H3,(H,39,40)/t26-,27-,28+,29-,31?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-[(2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC(C)N(CCCCOCC(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.82816 predictedDeepCCS 1.0 (2019) [M+H]+ 223.65306 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.25888 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.124 mg/mL ALOGPS logP 3.19 ALOGPS logP 2.97 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.22 Chemaxon pKa (Strongest Basic) 1.35 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 171.77 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 154.12 m3·mol-1 Chemaxon Polarizability 63.11 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon