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5-Hydroxysaxagliptin-[13C,d2] TFA Salt

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General Information
Catalog: BLP-012994
Molecular Formula: C17[13C]H23D2N3O3.C2HF3O2
Molecular Weight: 448.44

Chemical Structure

Description	5-Hydroxysaxagliptin-[13C,d2] TFA Salt is the labelled analogue of 5-Hydroxysaxagliptin TFA Salt, which is an impurity of Saxagliptin. Saxagliptin is a dipeptidyl peptidase-4 (DPP-4) inhibitor.
Synonyms	5-Hydroxysaxagliptin-13C,d2 TFA Salt; (1S,3S,5R)-2-((2S)-2-amino-2-(3,5-dihydroxyadamantan-1-yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile-13C,D2 2,2,2-trifluoroacetate
IUPAC Name	(1S,3S,5S)-2-[(2S)-2-amino-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]acetyl-13C]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
Related CAS	841302-57-6 (unlabelled) 841301-24-7 (unlabelled free base)
Canonical SMILES	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O)O)N.C(=O)(C(F)(F)F)O
InChI	InChI=1S/C18H25N3O3.C2HF3O2/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16;3-2(4,5)1(6)7/h10-14,23-24H,1-5,7-9,20H2;(H,6,7)/t10?,11-,12+,13+,14-,16?,17-,18+;/m1./s1/i2D2,15+1;
InChI Key	QTNILWSCWDCLTO-MDZSKCMISA-N
Purity	95% by HPLC; 98% atom D, 98% atom 13C