Name: Dabigatran Acyl-β-D-glucuronide-[d3] trifluoroacetate salt
Brand: BOC Sciences
Rating: 5 (1 reviews)

General Information

Catalog: BLP-006563

Molecular Formula: C33H31D3F3N7O11

Molecular Weight: 764.67

Chemical Structure

Description	Dabigatran Acyl-β-D-glucuronide-[d3] trifluoroacetate salt is the labelled analogue of Dabigatran Acyl-β-D-Glucuronide Trifluoroacetic Acid Salt, which is the major metabolite of Dabigatran in humans.
Synonyms	Dabigatran Acyl-β-D-glucuronide D3 trifluoroacetate salt; N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-alanine β-D-Glucopyranuronosyl Ester-d3 Trifluoroacetic Acid Salt
IUPAC Name	(2S,3S,4S,5R,6S)-6-[3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,2-trifluoroacetic acid
Related CAS	1015167-40-4 (unlabelled free base)
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.C(=O)(C(F)(F)F)O
InChI	InChI=1S/C31H33N7O9.C2HF3O2/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;3-2(4,5)1(6)7/h2-10,12,14,24-27,31,35,40-42H,11,13,15H2,1H3,(H3,32,33)(H,44,45);(H,6,7)/t24-,25-,26+,27-,31+;/m0./s1/i1D3;
InChI Key	RRCUNSDOLKLUGK-QAOCXMMBSA-N
Purity	≥96%
Solubility	Slightly soluble in DMSO
Appearance	Light Brown Solid
Storage	Store at -20°C