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Molecule
N-Acetylneuraminic Acid
CAS: 131-48-6 · C11H19NO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 131-48-6
- Molecular Formula
- C11H19NO9
- Molecular Mass
- 309.27 g/mol
Identifiers
CAS Registry Number
131-48-6
SMILES
CC(O)=N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O
InChI Key
KBGAYAKRZNYFFG-BOHATCBPSA-N
InChI
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
Names and Synonyms
- N-Acetylneuraminic Acid Common Name
- Neuraminic acid, N-acetyl- Synonym
- D-glycero-D-galacto-Nonulosonic acid, 5-acetamido-3,5-dideoxy- Synonym
- Lactaminic acid Synonym
- D-glycero-D-galacto-2-Nonulosonic acid, 5-(acetylamino)-3,5-dideoxy- Synonym
- N-Acetylneuraminic acid Synonym
- Acetylneuraminic acid Synonym
- NANA Synonym
- N-Acetyl-D-neuraminic acid Synonym
- 5-N-Acetyl-D-neuraminic acid Synonym
- Aceneuramic acid Synonym
- N-Acetylneuramic acid Synonym
- N-Acetylsialic acid Synonym
- 5-N-Acetylneuraminic acid Synonym
- UX 001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.27 g/mol | CAS Common Chemistry |
| 309.271 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Acetylneuraminic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KBGAYAKRZNYFFG-BOHATCBPSA-N | CAS Common Chemistry |
| Melting Point | 182-185 °C (decomp) | CAS Common Chemistry |
| Name | Acetylneuraminic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 188.10999999999999 Ų | RDKit |
| 188.11 Ų | RDKit | |
| LogP | -3.1889000000000003 | RDKit |
| -3.1889 | RDKit | |
| Molar Refractivity | 67.89860000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 309.105981188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 309.27 g/mol. Edit any field — others recompute live.
