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32871-20-8 molecular structure
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(2S,3S,4S,5R,6R)-6-{[(3S,3aR,6R,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 171975
Molecular Formular: C12H17NO12
Molecular Mass: 367.26288
Monoisotopic Mass: 367.07507499
SMILES and InChIs

SMILES:
[C@@H]12[C@@H]([C@@H](CO1)O[N+](=O)[O-])OC[C@@H]2O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O
Canonical SMILES:
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)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-UNOXEBRKSA-N

Cite this record

CBID:171975 http://www.chembase.cn/molecule-171975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6R)-6-{[(3S,3aR,6R,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6R)-6-{[(3S,3aR,6R,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
1,4:3,6-Dianhydro-2-O-β-D-glucopyranuronosyl-D-glucitol 5-Nitrate
Isosorbide 5-Mononitrate 2-β-D-Glucuronide
CAS Number
32871-20-8
PubChem SID
164227885
PubChem CID
23623937

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I902110 external link Add to cart
PubChem 23623937 external link
Data Source Data ID Price
TRC
I902110 external link Add to cart Please log in.
Data Source Data ID
PubChem 23623937 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.244002  H Acceptors 12 
H Donor LogD (pH = 5.5) -4.1680794 
LogD (pH = 7.4) -5.369601  Log P -1.9322213 
Molar Refractivity 70.3581 cm3 Polarizability 29.181364 Å3
Polar Surface Area 189.96 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I902110 external link
A metabolite of Isosorbide 5-Mononitrate (I902100).

REFERENCES

REFERENCES

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  • • Abshagen, U., et al.: Eur. J. Clin. Pharmacol., 27, 637 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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