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Chemical structure of Dabigatran-d4

GC70221

Dabigatran-d4

Also known as 3-[[2-[(4-carbamimidoyl-2,3,5,6-tetradeuterioanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid

Dabigatran-d4 is deuterium labeled Dabigatran

ChemicalCAS1618637-32-3MW475.54FormulaC25H21D4N7O3
CAS number
1618637-32-3
Molecular weight
475.54
Formula
C25H21D4N7O3
InChIKey
YBSJFWOBGCMAKL-PKHQNOSGSA-N
Catalogue number
GC70221
Brand
GLPBIO
Computed properties PubChem CID 77846800 · XLogP 1.7 · TPSA 150 Ų · H-bond donors 4
XLogP
1.7
TPSA
150 Ų
H-bond donors
4
H-bond acceptors
7
Rotatable bonds
9
Heavy atoms
35

SMILES [2H]C1=C(C(=C(C(=C1C(=N)N)[2H])[2H])NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)O)C4=CC=CC=N4)[2H]

Computed descriptors from PubChem (CID 77846800), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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