Metabolite Dabigatran 4-O-acylglucuronide metabolite

Name

Dabigatran 4-O-acylglucuronide metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 647.645
Monoisotopic: 647.233975671

Chemical Formula

C₃₁H₃₃N₇O₉

InChI Key

QOSKXRWBTQKFCU-XRUZKACNSA-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)25(41)31(45)47-27(26)30(43)44/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?/m1/s1

IUPAC Name

(2S,4R,5R)-3-({3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoyl}oxy)-4,5,6-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@@H](O)C(O)O[C@@H]1C(O)=O)C1=NC=CC=C1

Reactions

Dabigatran etexilate

BIBR0951/M2
- BIBR0951/M2
  
  Dabigatran

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5a-0006119000-cc4a5a892c02fc9089c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f92-0304669000-f32e09f86d7dc6a22e74
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0000249000-fc3b013ef8fa8fd906f3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000e-2203191000-c204801e95bd858affba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053s-0522944000-46d471a2e25d1e608506
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6w-3957433000-5978962b4af89583367b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	236.37144	predicted	DeepCCS 1.0 (2019)
[M+H]+	238.19632	predicted	DeepCCS 1.0 (2019)
[M+Na]+	244.08105	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.18 mg/mL	ALOGPS
logP	1.12	ALOGPS
logP	-1.9	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.16	Chemaxon
pKa (Strongest Basic)	12.48	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	66.97 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

Metabolite Dabigatran 4-O-acylglucuronide metabolite

Structure for Dabigatran 4-O-acylglucuronide metabolite

Collision Cross Sections (CCS)