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Molecule
Α-D-Arabinofuranose, 2-Deoxy-2-Fluoro-, 1,3,5-Tribenzoate
CAS: 97614-43-2 · C26H21FO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97614-43-2
- Molecular Formula
- C26H21FO7
- Molecular Mass
- 464.45 g/mol
Identifiers
CAS Registry Number
97614-43-2
SMILES
O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChI Key
JOAHVPNLVYCSAN-UXGLMHHASA-N
InChI
InChI=1S/C26H21FO7/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20-22,26H,16H2/t20-,21+,22-,26-/m1/s1
Names and Synonyms
- Α-D-Arabinofuranose, 2-Deoxy-2-Fluoro-, 1,3,5-Tribenzoate Systematic Name
- α-D-Arabinofuranose, 2-deoxy-2-fluoro-, 1,3,5-tribenzoate Synonym
- α-D-Arabinofuranose, 2-deoxy-2-fluoro-, tribenzoate Synonym
- 2′-Fluoro-2′-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose Synonym
- 2-Deoxy-2-fluoro-α-D-arabinofuranose 1,3,5-tribenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.45 g/mol | CAS Common Chemistry |
| 464.44500000000016 g/mol | RDKit | |
| 464.445 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC(=O)C=2C=CC=CC2)C(F)C1OC(=O)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H21FO7/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20-22,26H,16H2/t20-,21+,22-,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JOAHVPNLVYCSAN-UXGLMHHASA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | α-D-Arabinofuranose, 2-deoxy-2-fluoro-, 1,3,5-tribenzoate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.13 Ų | RDKit |
| LogP | 3.9890000000000034 | RDKit |
| 3.989 | RDKit | |
| Molar Refractivity | 117.78450000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 464.127131232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 464.45 g/mol. Edit any field — others recompute live.
