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157956-98-4 molecular structure
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(2S,3R,4S,5R)-2-{[(3R,4R,5R,6S)-4,5-dihydroxy-6-(2-nitrophenoxy)oxan-3-yl]oxy}oxane-3,4,5-triol

ChemBase ID: 175407
Molecular Formular: C16H21NO11
Molecular Mass: 403.33804
Monoisotopic Mass: 403.1114605
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](OC1)O[C@H]1[C@@H]([C@@H]([C@@H](OC1)Oc1ccccc1[N+](=O)[O-])O)O)O)O)O
Canonical SMILES:
O[C@H]1[C@@H](CO[C@H]([C@H]1O)Oc1ccccc1[N+](=O)[O-])O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C16H21NO11/c18-8-5-25-15(13(21)11(8)19)28-10-6-26-16(14(22)12(10)20)27-9-4-2-1-3-7(9)17(23)24/h1-4,8,10-16,18-22H,5-6H2/t8-,10-,11+,12+,13-,14-,15+,16+/m1/s1
InChIKey:
CURNKPXYSFMDNI-DPTJKYGCSA-N

Cite this record

CBID:175407 http://www.chembase.cn/molecule-175407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5R)-2-{[(3R,4R,5R,6S)-4,5-dihydroxy-6-(2-nitrophenoxy)oxan-3-yl]oxy}oxane-3,4,5-triol
IUPAC Traditional name
(2S,3R,4S,5R)-2-{[(3R,4R,5R,6S)-4,5-dihydroxy-6-(2-nitrophenoxy)oxan-3-yl]oxy}oxane-3,4,5-triol
Synonyms
o-NP-X
2-Nitrophenyl 4-o-β-D-xylopyranosyl-β-D-xylopyranoside
o-Nitrophenyl-β-D-xylobioside
CAS Number
157956-98-4
PubChem SID
164231317
PubChem CID
71751107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N508850 external link Add to cart
PubChem 71751107 external link
Data Source Data ID Price
TRC
N508850 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.955478  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.1685693 
LogD (pH = 7.4) -1.1685812  Log P -1.1685692 
Molar Refractivity 87.9963 cm3 Polarizability 35.436905 Å3
Polar Surface Area 183.89 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
113-115°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Store in Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N508850 external link
A substrate for measuring xylanase activity. Xylanases are enzymes which hydrolyze xylan to xylooligosaccharides and have many applications in the food and feed industries.

REFERENCES

REFERENCES

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  • • Biosci. Biotech. Biochem., 60(6)
  • • 983 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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