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Molecule
3′-Azido-3′-Deoxyadenosine
CAS: 58699-62-0 · C10H12N8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58699-62-0
- Molecular Formula
- C10H12N8O3
- Molecular Mass
- 292.26 g/mol
Identifiers
CAS Registry Number
58699-62-0
SMILES
[N-]=[N+]=N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChI Key
HTWSTKVLFZRAPM-QYYRPYCUSA-N
InChI
InChI=1S/C10H12N8O3/c11-8-6-9(14-2-13-8)18(3-15-6)10-7(20)5(16-17-12)4(1-19)21-10/h2-5,7,10,19-20H,1H2,(H2,11,13,14)/t4-,5-,7-,10-/m1/s1
Names and Synonyms
- 3′-Azido-3′-Deoxyadenosine Systematic Name
- Adenosine, 3′-azido-3′-deoxy- Synonym
- 3′-Azido-3′-deoxyadenosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.26 g/mol | CAS Common Chemistry |
| 292.259 g/mol | RDKit | |
| 293.267 g/mol | chempirical lib | |
| Canonical SMILES | [N-]=[N+]=NC1C(O)C(OC1CO)N2C=NC=3C(=NC=NC32)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N8O3/c11-8-6-9(14-2-13-8)18(3-15-6)10-7(20)5(16-17-12)4(1-19)21-10/h2-5,7,10,19-20H,1H2,(H2,11,13,14)/t4-,5-,7-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HTWSTKVLFZRAPM-QYYRPYCUSA-N | CAS Common Chemistry |
| Melting Point | 212-214 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3′-Azido-3′-deoxyadenosine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 168.07 Ų | RDKit |
| 173.3 Ų | chempirical lib | |
| LogP | -0.6619999999999999 | RDKit |
| -0.662 | RDKit | |
| Molar Refractivity | 69.67200000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 292.10323624399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 292.26 g/mol. Edit any field — others recompute live.
