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Dabigatran-[d3]

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General Information
Catalog: BLP-012289
CAS: 1246817-44-6
Molecular Formula: C25H22D3N7O3
Molecular Weight: 474.53

Chemical Structure

Description	Dabigatran-[d3] is a labelled analogue of Dabigatran. Dabigatran is an orally available anticoagulant drug used for the prevention of strokes.
Synonyms	Dabigatran D3; N-{[2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-(2H3)methyl-1H-benzimidazol-5-yl]carbonyl}-N-2-pyridinyl-β-alanine
IUPAC Name	3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Related CAS	211914-51-1 (unlabelled)
Isomeric SMILES	[2H]C([2H])([2H])N1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N
Canonical SMILES	CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N
InChI	InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)/i1D3
InChI Key	YBSJFWOBGCMAKL-FIBGUPNXSA-N
Boiling Point	797.1±70.0 °C at 760 mmHg
Melting Point	262-264°C (dec.)
Purity	95% by HPLC; 95% atom D
Density	1.4±0.1 g/cm3
Solubility	Soluble in DMSO
Appearance	White to Off-White Solid
Storage	Store at -20°C, Under Inert Atmosphere