N-Acetyl-9-deoxy-9-fluoroneuraminic acid
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Basic information
- CAS
85819-28-9- Standard SMILES
CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CF)[C@@H](O)CC(=O)C(=O)O- InChIKey
CAYNAADKIUGQOQ-BOHATCBPSA-N- Molecular formula
- C11H18FNO8
- Average molar mass
- 311.26 g/mol
- Monoisotopic mass
- 311.10164469
Overview
structure given in first source
Names & identifiers
- Preferred name
- N-Acetyl-9-deoxy-9-fluoroneuraminic acid
- IUPAC
- (4S,5R,6R,7S,8S)-5-acetamido-9-fluoro-4,6,7,8-tetrahydroxy-2-oxononanoic acid
- English name
- N-acetyl-9-deoxy-9-fluoroneuraminic acid
- Molecular formula
- C11H18FNO8
- Molecular weight
- 311.26
Names & synonyms
NadfnaN-Acetyl-9-deoxy-9-fluoroneuraminic acid85819-28-9DTXSID40235096RefChem:162564DTXCID40157587(4S,5R,6R,7S,8S)-5-acetamido-9-fluoro-4,6,7,8-tetrahydroxy-2-oxononanoic acid5-Acetamido-3,5,9-trideoxy-9-fluoro-D-glycero-D-galacto-non-2-ulosonic acidNeuraminic acid, N-acetyl-9-deoxy-9-fluoro-
Database identifiers
- CAS
85819-28-9- PubChem CID
- 196571
- DTXSID
DTXSID40235096
Properties
Computed structural propertiesFilling in
- XLogP
- -3.1
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Melting point
- 167 °C · 167°C(lit.)
- Boiling point
- 716 · 716.0±60.0 °C(Predicted)
- Density
- 1.517 · 1.517±0.06 g/cm3(Predicted)
- pka
- 2.41 · 2.41±0.54(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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