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Regorafenib N-Glucuronide-[13C,d3]

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General Information
Catalog: BLP-004111
Molecular Formula: C26[13C]H20D3ClF4N4O9
Molecular Weight: 662.95

Chemical Structure

Description	Regorafenib N-Glucuronide-[13C,d3] is a labelled metabolite of Regorafenib. Regorafenib is useful for the treatment of inflammation and as an anti-proliferative agent.
Synonyms	(2S,3S,4S,5R,6R)-6-{1-[4Rmethyl)phenyl]{[2-fluoro-4-({2-[moyl]pyridin-4-yl}oxy)phenyl]carbamoyl}amino}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Name	(2S,3S,4S,5R,6R)-6-[4-chloro-N-[[2-fluoro-4-[2-(trideuterio(1-13C)methylcarbamoyl)pyridin-4-yl]oxyphenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CAS	2232228-54-3 (unlabelled)
Canonical SMILES	CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)N(C3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)Cl)C(F)(F)F)F
InChI	InChI=1S/C27H23ClF4N4O9/c1-33-23(40)18-10-13(6-7-34-18)44-12-3-5-17(16(29)9-12)35-26(43)36(11-2-4-15(28)14(8-11)27(30,31)32)24-21(39)19(37)20(38)22(45-24)25(41)42/h2-10,19-22,24,37-39H,1H3,(H,33,40)(H,35,43)(H,41,42)/t19-,20-,21+,22-,24+/m0/s1/i1+1D3
InChI Key	DCTLRMLSYWVRFB-ATPOWDEDSA-N
Purity	>98%