Metabolite Dabigatran M500
- Name
- Dabigatran M500
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 499.48
Monoisotopic: 499.170312785 - Chemical Formula
- C23H25N5O8
- InChI Key
- GQOGBHBGKZPIIP-ZLDYTAISSA-N
- InChI
- InChI=1S/C23H25N5O8/c1-28-14-7-4-11(22(34)36-23-18(31)16(29)17(30)19(35-23)21(32)33)8-13(14)27-15(28)9-26-12-5-2-10(3-6-12)20(24)25/h2-8,16-19,23,26,29-31H,9H2,1H3,(H3,24,25)(H,32,33)/t16-,17-,18+,19-,23?/m1/s1
- IUPAC Name
- (2R,3R,4R,5S)-6-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazole-5-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O
- 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]- 200.75122 predictedDeepCCS 1.0 (2019) [M+H]+ 202.57613 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.50783 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.542 mg/mL ALOGPS logP 0.38 ALOGPS logP -2.1 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 2.74 Chemaxon pKa (Strongest Basic) 12.62 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 213.24 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 135.23 m3·mol-1 Chemaxon Polarizability 51.45 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