Name: Capecitabine-[d11]
Brand: BOC Sciences
Rating: 5 (1 reviews)

General Information

Catalog: BLP-011826

CAS: 1132662-08-8

Molecular Formula: C15H11D11FN3O6

Molecular Weight: 370.42

Chemical Structure

Description	Capecitabine-[d11] is the labelled analogue of Capecitabine, which is an antineoplastic agent and a prodrug of Doxifluridine.
Synonyms	capecitabine D11; 5'-Deoxy-5-fluoro-N-[(pentyl-d11-oxy)carbonyl]cytidine; [1-(5-Deoxy-β-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl]carbamic Acid Pentyl Ester-d11; Capecitibine-d11; Capecytabine-d11; Capiibine-d11; Captabin-d11
IUPAC Name	1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
Related CAS	154361-50-9 (unlabelled)
Isomeric SMILES	[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O
Canonical SMILES	CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O
InChI	InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1/i1D3,3D2,4D2,5D2,6D2
InChI Key	GAGWJHPBXLXJQN-XSFNBKHLSA-N
Melting Point	>116°C (Subl.)
Purity	96%; ≥98% atom D
Solubility	Soluble in DMSO (Slightly), Methanol (Slightly, Heated)
Appearance	Off-White to Pale Yellow Low Melting Solid
Storage	Store at -20°C under inert atmosphere