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131-48-6 molecular structure
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(2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChemBase ID: 128502
Molecular Formular: C11H19NO9
Molecular Mass: 309.26986
Monoisotopic Mass: 309.10598119
SMILES and InChIs

SMILES:
OC(=O)[C@@]1(O)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)CO
Canonical SMILES:
OC[C@H]([C@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChI:
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKey:
SQVRNKJHWKZAKO-YRMXFSIDSA-N

Cite this record

CBID:128502 http://www.chembase.cn/molecule-128502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
IUPAC Traditional name
N-acetylneuraminic acid
Synonyms
N-Acetylneuraminic acid
CAS Number
131-48-6
PubChem SID
162222809
PubChem CID
439197
444885
CHEBI ID
61599
Chemspider ID
392681
MeSH Name
N-Acetylneuraminic+Acid
Wikipedia Title
N-Acetylneuraminic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9967961  H Acceptors
H Donor LogD (pH = 5.5) -6.0295753 
LogD (pH = 7.4) -7.0390115  Log P -3.5639374 
Molar Refractivity 63.7814 cm3 Polarizability 26.256002 Å3
Polar Surface Area 176.78 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
White crystalline powder expand Show data source
Melting Point
186 °C (decomposes) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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