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Molecule
2-Fluoro-2-Deoxy-D-Glucose
CAS: 29702-43-0 · C6H11FO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29702-43-0
- Molecular Formula
- C6H11FO5
- Molecular Mass
- 182.15 g/mol
Identifiers
CAS Registry Number
29702-43-0
SMILES
O=C[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO
InChI Key
AOYNUTHNTBLRMT-SLPGGIOYSA-N
InChI
InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1
Names and Synonyms
- 2-Fluoro-2-Deoxy-D-Glucose Synonym
- D-Glucose, 2-deoxy-2-fluoro- Synonym
- 2-Deoxy-2-fluoro-D-glucose Synonym
- 2-Fluoro-2-deoxy-D-glucose Synonym
- 2-Fluorodeoxyglucose Synonym
- 2-Deoxy-2-fluoroglucose Synonym
- Fluorodeoxyglucose Synonym
- FDG Synonym
- 2-Deoxy-2-fluoro-D-glucopyranose Synonym
- 2-Fluoro-2-deoxy-d-glucopyranose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.15 g/mol | CAS Common Chemistry |
| 182.14699999999996 g/mol | RDKit | |
| 182.147 g/mol | RDKit | |
| Canonical SMILES | O=CC(F)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AOYNUTHNTBLRMT-SLPGGIOYSA-N | CAS Common Chemistry |
| Melting Point | 170-176 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2-Fluoro-2-deoxy-D-glucose | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| 97.99 Ų | RDKit | |
| LogP | -2.4016000000000006 | RDKit |
| -2.4016 | RDKit | |
| Molar Refractivity | 36.066199999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 182.059051672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 182.15 g/mol. Edit any field — others recompute live.
