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6730-43-4 molecular structure
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methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

ChemBase ID: 173230
Molecular Formular: C13H23NO9
Molecular Mass: 337.32302
Monoisotopic Mass: 337.13728132
SMILES and InChIs

SMILES:
[C@@H]1(C([C@@H](C[C@](O1)(C(=O)OC)OC)O)NC(=O)C)[C@@H]([C@@H](CO)O)O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]1O[C@@](OC)(C[C@H](C1NC(=O)C)O)C(=O)OC)O)O
InChI:
InChI=1S/C13H23NO9/c1-6(16)14-9-7(17)4-13(22-3,12(20)21-2)23-11(9)10(19)8(18)5-15/h7-11,15,17-19H,4-5H2,1-3H3,(H,14,16)/t7-,8+,9?,10+,11+,13-/m0/s1
InChIKey:
JKTJXQQVMKZKQA-IIFQRTFMSA-N

Cite this record

CBID:173230 http://www.chembase.cn/molecule-173230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
IUPAC Traditional name
methyl (2S,4S,6R)-5-acetamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
Synonyms
2-O-Methyl-β-D-N-acetylneuraminic Acid, Methyl Ester
CAS Number
6730-43-4
PubChem SID
164229140
PubChem CID
71750170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M275410 external link Add to cart
PubChem 71750170 external link
Data Source Data ID Price
TRC
M275410 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.620022  H Acceptors
H Donor LogD (pH = 5.5) -2.7749176 
LogD (pH = 7.4) -2.7749195  Log P -2.774917 
Molar Refractivity 73.3017 cm3 Polarizability 30.149857 Å3
Polar Surface Area 154.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Hot Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
115-125°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M275410 external link
A model compound for studies of binding of influenza virus hemaglutinin and metal ions.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sauter, N.K., et al.: Biochemistry, 28, 8388 (1989)
  • • Sharon, N., et al.: Science, 246, 227 (1989)
  • • Nagy, J.O., et al.: J. Med. Chem., 35 (1989)
  • • (1989)
  • • Knibbs, R.N., et al.: J. Biol. Chem., 268 (1989)
  • • 18524 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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