Cas no 32871-20-8 (Isosorbide 5-Mononitrate 2-β-D-Glucuronide)

Isosorbide 5-Mononitrate 2-β-D-Glucuronide is a glucuronide conjugate metabolite of isosorbide 5-mononitrate (ISMN), a well-known vasodilator used in cardiovascular therapy. This compound is formed via hepatic glucuronidation, enhancing its water solubility and facilitating renal excretion. Its identification is significant in pharmacokinetic studies, as it aids in understanding the metabolic pathways and clearance mechanisms of ISMN. The glucuronide derivative retains pharmacological relevance, contributing to the overall efficacy and safety profile of the parent drug. Analytical standards of this metabolite are valuable for drug development, bioequivalence testing, and regulatory compliance, ensuring accurate quantification in biological matrices. Its stability and well-characterized structure make it suitable for research and clinical applications.
Isosorbide 5-Mononitrate 2-β-D-Glucuronide structure
32871-20-8 structure
Product Name:Isosorbide 5-Mononitrate 2-β-D-Glucuronide
CAS No:32871-20-8
MF:C12H17NO12
MW:367.26288485527
CID:314106
PubChem ID:62991
Update Time:2025-05-28

Isosorbide 5-Mononitrate 2-β-D-Glucuronide Chemical and Physical Properties

Names and Identifiers

    • D-Glucitol,1,4:3,6-dianhydro-2-O-b-D-glucopyranuronosyl-, 5-nitrate (9CI)
    • Isosorbide 5-Mononitrate 2-β-D-Glucuronide
    • ISOSORBIDE 5-MONONITRATE 2-B-D-GLUCURONIDE
    • isosorbide-5-mononitrate-2-glucuronide
    • 32871-20-8
    • 6-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
    • DTXSID20954531
    • Isosorbide 5-Mononitrate 2-beta-D-Glucuronide
    • D-Glucitol, 1,4:3,6-dianhydro-2-O-beta-D-glucopyranuronosyl-, 5-nitrate
    • Isosorbide-5-nitrate-glucuronide
    • 1,4:3,6-Dianhydro-2-O-hexopyranuronosyl-5-O-nitrohexitol
    • IS-5-MN-2-Glu
    • 6-[[(3S,3ar,6r,6as)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
    • DB-253493
    • 6-{[(3S,3AR,6R,6AS)-6-(NITROOXY)-HEXAHYDROFURO[3,2-B]FURAN-3-YL]OXY}-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID
    • Inchi： 1S/C12H17NO12/c14-5-6(15)10(11(17)18)24-12(7(5)16)23-3-1-21-9-4(25-13(19)20)2-22-8(3)9/h3-10,12,14-16H,1-2H2,(H,17,18)/t3-,4+,5?,6?,7?,8+,9+,10?,12?/m0/s1
    • InChI Key： MQHSDQNPAIOBOQ-KUIJWGRUSA-N
    • SMILES： O1C[C@@H]([C@@H]2[C@H]1[C@@H](CO2)O[N+](=O)[O-])OC1C(C(C(C(C(=O)O)O1)O)O)O

Computed Properties

  • Exact Mass: 367.07500
  • Monoisotopic Mass: 367.075075
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 4
  • Complexity: 525
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 5
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 190
  • XLogP3: -2

Experimental Properties

  • Density: 1.78
  • Boiling Point: 653.3°Cat760mmHg
  • Flash Point: 348.9°C
  • Refractive Index: 1.62
  • PSA: 189.96000
  • LogP: -2.83850

Isosorbide 5-Mononitrate 2-β-D-Glucuronide Pricemore >>

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