NeuNAc-3-methylpyridine
Basic information
- CAS
300595-01-1- Standard SMILES
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](C(=O)[O-])([n+]2cccc(C)c2)C[C@@H]1O- InChIKey
DQTWDSYTOMMXJQ-WTUOYXTGSA-N- Molecular formula
- C17H24N2O8
- Average molar mass
- 384.4 g/mol
- Monoisotopic mass
- 384.15326573
Names & identifiers
- Preferred name
- NeuNAc-3-methylpyridine
- IUPAC
- (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
Names & synonyms
NeuNAc-3-methylpyridine300595-01-1DTXSID80349363(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylatePyridinium, 1-(N-acetyl-alpha-neuraminosyl)-3-methyl-, inner salt (9CI)
Database identifiers
- CAS
300595-01-1- PubChem CID
- 644298
- DTXSID
DTXSID80349363
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 542
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Compound notes
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