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Ximelagatran-[d11]

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General Information
Catalog: BLP-007872
Molecular Formula: C24H24D11N5O5
Molecular Weight: 484.63

Chemical Structure

Description	Ximelagatran-[d11] is the labelled analogue of Ximelagatran. Ximelagatran is an antithrombotic that is an orally active direct thrombin inhibitor. It is also a prodrug of Melagatran.
Synonyms	Ximelagatran-d11; N-[(1R)-1-(Cyclohexyl-d11)-2-[(2S)-2-[[[[4-[(hydroxyamino)iminomethyl]phenyl]methyl]amino]carbonyl]-1-azetidinyl]-2-oxoethyl]glycine Ethyl Ester; Exanta-d11
IUPAC Name	ethyl 2-[[2-[(2S)-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)ethyl]amino]acetate
Related CAS	192939-46-1 (unlabelled)
Canonical SMILES	CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N
InChI	InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21?/m0/s1/i3D2,4D2,5D2,6D2,7D2,17D
InChI Key	ZXIBCJHYVWYIKI-WHPGJBKBSA-N
Melting Point	132-133°C
Purity	≥95%; ≥95% atom D
Solubility	Slightly soluble in Chloroform, Methanol
Appearance	Pale Yellow Solid
Storage	Store at -20°C under inert atmosphere