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Dabigatran β-Acyl Glucuronide-[d4]

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General Information
Catalog: BLP-002408
Molecular Formula: C31H29D4N7O9
Molecular Weight: 651.66

Chemical Structure

Description	Dabigatran β-Acyl Glucuronide-[d4], is the labelled analogue of Dabigatran β-Acyl Glucuronide, which is a metabolite of Dabigatran. Dabigatran etexilate is the orally active prodrug of dabigatran.
Synonyms	Dabigatran β-Acyl Glucuronide D4
IUPAC Name	(2S,3S,4S,5R,6S)-6-[3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]-2,2,3,3-tetradeuteriopropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CAS	1015167-40-4 (unlabelled)
Canonical SMILES	CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=N4)N=C1CNC5=CC=C(C=C5)C(=N)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(43)38(21-4-2-3-12-34-21)13-11-23(39)46-31-26(42)24(40)25(41)27(47-31)30(44)45/h2-10,12,14,24-27,31,35,40-42H,11,13,15H2,1H3,(H3,32,33)(H,44,45)/t24-,25-,26+,27-,31+/m0/s1/i11D2,13D2
InChI Key	CSZFDMHIDSUHPI-VBLMOMSHSA-N
Purity	> 98%