Basic information
- CAS
300595-03-3- Standard SMILES
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](C(=O)[O-])([n+]2ccc(C)c(C)c2)C[C@@H]1O- InChIKey
VEXPPGMPBIXGQK-DGYIVEFISA-N- Molecular formula
- C18H26N2O8
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.16891579
Names & identifiers
- Preferred name
- NeuNAc-3,4-dimethylpyridine
- IUPAC
- (2R,4S,5R,6R)-5-acetamido-2-(3,4-dimethylpyridin-1-ium-1-yl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
Names & synonyms
NeuNAc-3,4-dimethylpyridine300595-03-3DTXSID00349365(2R,4S,5R,6R)-5-acetamido-2-(3,4-dimethylpyridin-1-ium-1-yl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylatePyridinium, 1-(N-acetyl-alpha-neuraminosyl)-3,4-dimethyl-, inner salt (9CI)
Database identifiers
- CAS
300595-03-3- PubChem CID
- 644302
- DTXSID
DTXSID00349365
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 570
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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