Basic information
- CAS
32871-20-8- Standard SMILES
O=C(O)C1OC(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O[N+](=O)[O-])C(O)C(O)C1O- InChIKey
MQHSDQNPAIOBOQ-KUIJWGRUSA-N- Molecular formula
- C12H17NO12
- Average molar mass
- 367.26 g/mol
- Monoisotopic mass
- 367.07507498
Overview
metabolite of isosorbide dinitrate
Names & identifiers
- Preferred name
- Isosorbide-5-mononitrate-2-glucuronide
- IUPAC
- 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
- English name
- isosorbide-5-mononitrate-2-glucuronide
- Molecular formula
- C12H17NO12
- Molecular weight
- 367.26
Names & synonyms
IS-5-MN-2-Glu32871-20-8Isosorbide-5-mononitrate-2-glucuronideRefChem:1499766-[[(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 acidIsosorbide-5-nitrate-glucuronideDTXSID20954531DB-2534931,4:3,6-Dianhydro-2-O-hexopyranuronosyl-5-O-nitrohexitol1,4:3,6-Dianhydro-2-O-hexopyranuronosyl-5-O-nitro-D-glucitolD-Glucitol, 1,4:3,6-dianhydro-2-O-beta-D-glucopyranuronosyl-, 5-nitrate6-[[(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
Show more names
Isosorbide-β-Mononitrate-β-D-GlucuronideIsosorbide 5-mononitrate 2-b-D-glucuronideIsosorbide 5-Mononitrate 2-β-D-GlucuronideIsosorbide 5-Mononitrate 2-β-D-GlucuronideIsosorbide-5-mononitrate 2-O-β-D-glucuronideIsosorbide-5-mononitrate-2-O-β-D-glucuronide1,4:3,6-Dianhydro-2-O-β-D-glucopyranuronosyl-
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 525
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Isosorbide Dinitrate
Physicochemical properties
- Boiling point
- 653.27 · 653.270±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.787 · 1.787±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.799 · 2.799±0.70(predicted)
Chemistry & industry
Applications
UsesA labelled metabolite of Isosorbide 5-Mononitrate (I902100).
Suppliers15 total
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
BOC Sciences16314854226 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
上海贝万塔生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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