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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
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ChemBase ID:
171975
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Molecular Formular:
C12H17NO12
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Molecular Mass:
367.26288
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Monoisotopic Mass:
367.07507499
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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
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Cite this record
CBID:171975 http://www.chembase.cn/molecule-171975.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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1,4:3,6-Dianhydro-2-O-β-D-glucopyranuronosyl-D-glucitol 5-Nitrate
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Isosorbide 5-Mononitrate 2-β-D-Glucuronide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.244002
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H Acceptors
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12
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H Donor
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4
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LogD (pH = 5.5)
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-4.1680794
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LogD (pH = 7.4)
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-5.369601
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Log P
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-1.9322213
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Molar Refractivity
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70.3581 cm3
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Polarizability
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29.181364 Å3
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Polar Surface Area
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189.96 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent