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N-Acetylmannosamine
CAS: 7772-94-3 | C8H15NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7772-94-3
Molecular Formula:
C8H15NO6
Molecular Mass:
221.21 g/mol
Names and Synonyms:
N-Acetylmannosamine
β-D-Mannopyranose, 2-(acetylamino)-2-deoxy-
Mannopyranose, 2-acetamido-2-deoxy-, β-D-
2-(Acetylamino)-2-deoxy-β-D-mannopyranose
Identifiers:
SMILES:
CC(O)=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChI:
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.21 g/mol | CAS Common Chemistry |
| 221.20899999999997 g/mol | RDKit | |
| 221.0899372 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Acetylmannosamine | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1C(O)OC(CO)C(O)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N | CAS Common Chemistry |
| Name | 2-(Acetylamino)-2-deoxy-β-D-mannopyranose | CAS Common Chemistry |
| N-Acetylmannosamine | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 122.74000000000002 Ų | RDKit |
| LogP | -2.237299999999999 | RDKit |
| Molar Refractivity | 49.50500000000003 | RDKit |
