Methyl 2,3,4-Tri-O-isobutyryl-1-O-trichloroacetimidoyl-Beta-D-glucopyranuronate

CAS: 150607-96-8

Ref. TR-M330993

Product Information

• Name: Methyl 2,3,4-Tri-O-isobutyryl-1-O-trichloroacetimidoyl-Beta-D-glucopyranuronate
• Synonyms: (2S,3S,5R,6S)-2-(Methoxycarbonyl)-6-(2,2,2-trichloro-1-iminoethoxy)tetrahydro-2H-pyran-3,4,5-triyl tris(2-methylpropanoate), 3,4,5-Tris-isobutyryloxy-6-trichloroacetimidoyloxy-tetrahydropyran-2-carboxylic Acid Methyl Ester

Description

Applications Methyl 2,3,4-Tri-O-isobutyryl-1-O-trichloroacetimidoyl-β-D-glucopyranuronate is a by-product intermediate during the synthesis of rac-trans-3'-Hydroxy Cotinine-d3 O-β-D-Glucuronide (H924542), a labelled Nicotine metabolite. Carcinogen.
References Le Marchand, L., et al.: Cancer Res., 58, 4858 (1998); Minna, J., et al.: J. Clin. Invest., 111, 31 (2003); Bierut, L., et al.: Hum. Mol. Genet., 16, 24 (2007); Thorgeirsson, T., et al.: Nature, 452, 638 (2008)

• Brand: TRC

Chemical properties

• Molecular weight: 562.82
• Formula: C₂₁H₃₀Cl₃NO₁₀
• Color/Form: White Solid
• InChI: InChI=1S/C21H30Cl3NO10/c1-8(2)15(26)31-11-12(32-16(27)9(3)4)14(33-17(28)10(5)6)19(34-13(11)18(29)30-7)35-20(25)21(22,23)24/h8-14,19,25H,1-7H3/t11-,12?,13-,14+,19-/m0/s1
• InChI key: InChIKey=CCIDTXJAPRZHSL-WPMYAHELSA-N
• SMILES: COC(=O)[C@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(=O)C(C)C)C(OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C