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13089-23-1 molecular structure
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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate

ChemBase ID: 175303
Molecular Formular: C20H24N2O11
Molecular Mass: 468.41136
Monoisotopic Mass: 468.1380096
SMILES and InChIs

SMILES:
c1c(ccc(c1)O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)[N+](=O)[O-]
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C20H24N2O11/c1-10(23)21-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-20(17)32-15-7-5-14(6-8-15)22(27)28/h5-8,16-20H,9H2,1-4H3,(H,21,23)/t16-,17-,18-,19-,20+/m1/s1
InChIKey:
IMQGAARHTLJIRK-WAPOTWQKSA-N

Cite this record

CBID:175303 http://www.chembase.cn/molecule-175303.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
Synonyms
4-Nitrophenyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside 3,4,6-Triacetate
p-Nitrophenyl 2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-α-D-glucopyranoside
CAS Number
13089-23-1
PubChem SID
164231213
PubChem CID
71307195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N502095 external link Add to cart
PubChem 71307195 external link
Data Source Data ID Price
TRC
N502095 external link Add to cart Please log in.
Data Source Data ID
PubChem 71307195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.737751  H Acceptors
H Donor LogD (pH = 5.5) 0.37693718 
LogD (pH = 7.4) 0.37691996  Log P 0.37693763 
Molar Refractivity 106.0638 cm3 Polarizability 42.481533 Å3
Polar Surface Area 172.28 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
191-193°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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