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2-Deoxy-D-Glucose
CAS: 154-17-6 | C6H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154-17-6
Molecular Formula:
C6H12O5
Molecular Mass:
164.16 g/mol
Names and Synonyms:
2-Deoxy-D-Glucose
D-arabino-Hexose, 2-deoxy-
2-Deoxy-D-arabino-hexose
D-Glucose, 2-deoxy-
2-Deoxyglucose
Ba 2758
2-Deoxy-D-glucose
2-Desoxy-D-glucose
2-Deoxy-D-mannose
NSC 15193
2 DG
Identifiers:
SMILES:
O=CC[C@@H](O)[C@H](O)[C@H](O)CO
InChI:
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
Key Properties
Melting Point
146.5 °C
CAS Common Chemistry
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 | 164.16 g/mol | CAS Common Chemistry |
| 164.15699999999998 g/mol | RDKit | |
| 164.068473484 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Deoxy-D-glucose | CAS Common Chemistry |
| Canonical SMILES | O=CCC(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRYALKFFQXWPIH-PBXRRBTRSA-N | CAS Common Chemistry |
| Melting Point | 146.5 °C | CAS Common Chemistry |
| Name | 2-Deoxyglucose | CAS Common Chemistry |
| 2-Deoxy-D-glucose | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| LogP | -2.3496 | RDKit |
| Molar Refractivity | 35.7872 | RDKit |
