Metabolite Dabigatran 3-O-acylglucuronide metabolite
- Name
- Dabigatran 3-O-acylglucuronide metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 647.645
Monoisotopic: 647.233975671 - Chemical Formula
- C31H33N7O9
- InChI Key
- JUYARHZELDTBAA-ZDDZHXLZSA-N
- InChI
- InChI=1S/C31H33N7O9/c1-37-20-10-7-17(14-19(20)36-22(37)15-35-18-8-5-16(6-9-18)28(32)33)29(42)38(21-4-2-3-12-34-21)13-11-23(39)46-26-24(40)27(30(43)44)47-31(45)25(26)41/h2-10,12,14,24-27,31,35,40-41,45H,11,13,15H2,1H3,(H3,32,33)(H,43,44)/t24-,25+,26?,27-,31?/m0/s1
- IUPAC Name
- (2S,3S,5R)-4-({3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoyl}oxy)-3,5,6-trihydroxyoxane-2-carboxylic acid
- SMILES
- CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)N(CCC(=O)OC1[C@@H](O)C(O)O[C@@H]([C@H]1O)C(O)=O)C1=NC=CC=C1
- Reactions
- Dabigatran etexilate BIBR0951/M2
- BIBR0951/M2 Dabigatran
- Dabigatran Dabigatran M400
- Dabigatran BIBR1151/M324
- BIBR1151/M324 Dabigatran M500
- Dabigatran Dabigatran M486
- Dabigatran M486 Dabigatran M369
- Dabigatran M369 Dabigatran M325
- Dabigatran M486 Dabigatran M369
- Dabigatran Dabigatran M355
- Dabigatran M355 Dabigatran M369
- Dabigatran M369 Dabigatran M325
- Dabigatran M355 Dabigatran M354
- Dabigatran M354 Dabigatran M396
- Dabigatran M355 Dabigatran M369
- Dabigatran Dabigatran 1-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran 2-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran 3-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran 4-O-acylglucuronide metabolite
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran M690
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran M486-2
- Dabigatran 1-O-acylglucuronide metabolite Dabigatran M636
- BIBR0951/M2 Dabigatran
- Dabigatran etexilate BIBR0951/M2
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 232.75362 predictedDeepCCS 1.0 (2019) [M+H]+ 234.57854 predictedDeepCCS 1.0 (2019) [M+Na]+ 240.30363 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.18 mg/mL ALOGPS logP 1.15 ALOGPS logP -1.9 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 2.97 Chemaxon pKa (Strongest Basic) 12.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 246.44 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 175.56 m3·mol-1 Chemaxon Polarizability 66.84 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon