Metabolite Dabigatran M486
- Name
- Dabigatran M486
- Description
- Not Available
- Structure
Structure for Dabigatran M486
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 485.504
Monoisotopic: 485.181152249 - Chemical Formula
- C25H23N7O4
- InChI Key
- CRKDWMFDEAYERL-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H23N7O4/c1-31-19-10-7-16(25(36)32(13-11-21(33)34)20-4-2-3-12-28-20)14-18(19)30-23(31)24(35)29-17-8-5-15(6-9-17)22(26)27/h2-10,12,14H,11,13H2,1H3,(H3,26,27)(H,29,35)(H,33,34)
- IUPAC Name
- 3-(1-{2-[(4-carbamimidoylphenyl)carbamoyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoic acid
- SMILES
- CN1C2=C(C=C(C=C2)C(=O)N(CCC(O)=O)C2=NC=CC=C2)N=C1C(=O)NC1=CC=C(C=C1)C(N)=N
- Reactions
- Dabigatran etexilate BIBR0951/M2
- BIBR0951/M2 Dabigatran
- Dabigatran Dabigatran M400
- Dabigatran BIBR1151/M324
- Dabigatran Dabigatran M486
- Dabigatran Dabigatran M355
- 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]- 205.65776 predictedDeepCCS 1.0 (2019) [M+H]+ 208.05336 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.96587 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0871 mg/mL ALOGPS logP 1.69 ALOGPS logP 0.28 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 3.45 Chemaxon pKa (Strongest Basic) 11.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 167.29 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 144.14 m3·mol-1 Chemaxon Polarizability 51.81 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon