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Isosorbide 5-Mononitrate 2-beta-D-Glucuronide

CAT: 0572-TRC-I902110-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I902110-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
32871-20-8
Hazard Statement
No Data Available
Smiles
O[C@@H]1[C@@H](O)[C@H](O[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)O[N+](=O)[O-])O[C@@H]([C@H]1O)C(=O)O
Molecular Formula
C12 H17 N O12
Molecular Weight
367.263
InChI
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
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-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
Shipping Conditions
Room Temperature

Chemical Information

Isosorbide-5-mononitrate-2-glucuronide

metabolite of isosorbide dinitrate

CAS Number32871-20-8
PubChem CID62991
IUPAC Name6-[[(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
Molecular FormulaC12H17NO12
Molecular Weight367.26
XLogP-2
Topological Polar Surface Area190
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity525
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
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
InChIKey
MQHSDQNPAIOBOQ-KUIJWGRUSA-N
Chemical Structure
2D Structure
2D structure of Isosorbide-5-mononitrate-2-glucuronide
CAS: 32871-20-8
CID: 62991
Formula: C12H17NO12
MW: 367.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight367.26
XLogP3-2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass367.07507498
Monoisotopic Mass367.07507498
Topological Polar Surface Area190 Ų
Heavy Atom Count25
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS6044374-01Isosorbide 5-Mononitrate 2-beta-D-Glucuronide
452748-01Isosorbide 2-Mononitrate 5-β-D-Glucuronide
sc-211681Isosorbide 5-Mononitrate 2-β-D-Glucuronide
BICL4114-01Isosorbide-5-mononitrate-2-O-beta-D-glucuronide
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293784-01Isosorbide 5-mononitrate 2-b-D-glucuronide
sc-495550Isosorbide 5-mononitrate-13C6 2-β-D-glucuronide
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