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Molecule
Β-D-Glucopyranosyl Azide, 2-(Acetylamino)-2-Deoxy-, 3,4,6-Triacetate
CAS: 6205-69-2 · C14H20N4O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6205-69-2
- Molecular Formula
- C14H20N4O8
- Molecular Mass
- 372.33 g/mol
Identifiers
CAS Registry Number
6205-69-2
SMILES
CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](N=C(C)O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
RMCFMPMNMQZHSF-DHGKCCLASA-N
InChI
InChI=1S/C14H20N4O8/c1-6(19)16-11-13(25-9(4)22)12(24-8(3)21)10(5-23-7(2)20)26-14(11)17-18-15/h10-14H,5H2,1-4H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1
Names and Synonyms
- Β-D-Glucopyranosyl Azide, 2-(Acetylamino)-2-Deoxy-, 3,4,6-Triacetate Synonym
- β-D-Glucopyranosyl azide, 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate Synonym
- Glucopyranosyl azide, 2-acetamido-2-deoxy-, 3,4,6-triacetate, β-D- Synonym
- Glucopyranosyl azide, 2-acetamido-2-deoxy-, triacetate Synonym
- 2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranosyl azide Synonym
- 2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranosyl azide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.33 g/mol | CAS Common Chemistry |
| 372.3340000000002 g/mol | RDKit | |
| 372.334 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N4O8/c1-6(19)16-11-13(25-9(4)22)12(24-8(3)21)10(5-23-7(2)20)26-14(11)17-18-15/h10-14H,5H2,1-4H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RMCFMPMNMQZHSF-DHGKCCLASA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C (decomp) | CAS Common Chemistry |
| Name | β-D-Glucopyranosyl azide, 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 169.48 Ų | RDKit |
| 169.23 Ų | chempirical lib | |
| LogP | 0.7930999999999997 | RDKit |
| 0.7931 | RDKit | |
| Molar Refractivity | 85.07380000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 372.12811359999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 372.33 g/mol. Edit any field — others recompute live.
