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50930-22-8 molecular structure
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5-acetamido-4-hydroxy-2-methoxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

ChemBase ID: 155338
Molecular Formular: C12H21NO9
Molecular Mass: 323.29644
Monoisotopic Mass: 323.12163126
SMILES and InChIs

SMILES:
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)O
Canonical SMILES:
OCC(C(C1OC(OC)(CC(C1NC(=O)C)O)C(=O)O)O)O
InChI:
InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)
InChIKey:
NJRVVFURCKKXOD-UHFFFAOYSA-N

Cite this record

CBID:155338 http://www.chembase.cn/molecule-155338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetamido-4-hydroxy-2-methoxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
IUPAC Traditional name
5-acetamido-4-hydroxy-2-methoxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Synonyms
α-D-Neu-5-Ac-2→OCH3
2-O-Methyl-α-D-N-acetylneuraminic acid
CAS Number
50930-22-8
MDL Number
MFCD00084809
PubChem SID
162249476
24897007
PubChem CID
5067510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M6405 external link Add to cart Please log in.
Data Source Data ID
PubChem 5067510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0656354  H Acceptors
H Donor LogD (pH = 5.5) -5.3233356 
LogD (pH = 7.4) -6.387094  Log P -2.920811 
Molar Refractivity 68.5326 cm3 Polarizability 28.118418 Å3
Polar Surface Area 165.78 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C12H21NO9 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M6405 external link
Application
Model compound for studies of binding of influenza virus hemagglutinin1 and metal ions.2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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