Metabolite Dabigatran M636

Name
Dabigatran M636
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 635.678
Monoisotopic: 635.270361179
Chemical Formula
C31H37N7O8
InChI Key
FOEPNRPCVXSDCY-UHFFFAOYSA-N
InChI
InChI=1S/C31H37N7O8/c1-37-22-10-7-19(14-21(22)36-26(37)15-35-20-8-5-18(6-9-20)30(32)33)31(45)38(25-4-2-3-12-34-25)13-11-27(42)46-17-24(41)29(44)28(43)23(40)16-39/h2-10,12,14,23-24,28-29,35,39-41,43-44H,11,13,15-17H2,1H3,(H3,32,33)
IUPAC Name
2,3,4,5,6-pentahydroxyhexyl 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)OCC(O)C(O)C(O)C(O)CO)C1=NC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ldi-0002009000-946d916dece89f860ad3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-9101371000-8abd744e74cb405a5249
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0jdi-7100397000-5061c1a70d099a0df093
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0adi-9201110000-d08392d90a5cff1b0988
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fs-0502910000-d7d1fd586ece64314a12
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kal-9843503000-1eb0c4b8b110381aee06
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-227.47668
predicted
DeepCCS 1.0 (2019)
[M+H]+229.30159
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.90741
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.363 mg/mLALOGPS
logP0.27ALOGPS
logP-2Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.8Chemaxon
pKa (Strongest Basic)12.25Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area240.37 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity178.17 m3·mol-1Chemaxon
Polarizability67.95 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon