Metabolite Dabigatran M690

Name
Dabigatran M690
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 689.686
Monoisotopic: 689.255773743
Chemical Formula
C32H35N9O9
InChI Key
XRJBHAPIKOSXJS-FAPHDDPZSA-N
InChI
InChI=1S/C32H35N9O9/c1-40-20-10-7-17(14-19(20)38-22(40)15-37-18-8-5-16(6-9-18)28(33)34)30(47)41(21-4-2-3-12-36-21)13-11-23(42)49-31-26(45)24(43)25(44)27(50-31)29(46)39-32(35)48/h2-10,12,14,24-27,31,37,43-45H,11,13,15H2,1H3,(H3,33,34)(H3,35,39,46,48)/t24-,25-,26+,27-,31?/m0/s1
IUPAC Name
(3R,4S,5S,6S)-6-[(carbamoylamino)carbonyl]-3,4,5-trihydroxyoxan-2-yl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate
SMILES
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(=C2)C(=O)N(CCC(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)NC(N)=O)C1=NC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-0005009000-581e51fd3a9fc22faffa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-1026914000-91b96a64df7f19929455
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000948000-1c0aacc93280d224c362
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000e-4019426000-d441c126bb097f5f1c74
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ff3-0933346000-221a909b4b246e77d351
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-4297202000-b50d84d3629818e0a8b7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-234.71956
predicted
DeepCCS 1.0 (2019)
[M+H]+236.37276
predicted
DeepCCS 1.0 (2019)
[M+Na]+242.52959
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.129 mg/mLALOGPS
logP1.16ALOGPS
logP-2.6Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.34Chemaxon
pKa (Strongest Basic)12.64Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area281.33 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity185.62 m3·mol-1Chemaxon
Polarizability70.85 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon