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Molecule
Retrovis
CAS: 30516-87-1 · C10H13N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30516-87-1
- Molecular Formula
- C10H13N5O4
- Molecular Mass
- 267.25 g/mol
Identifiers
CAS Registry Number
30516-87-1
SMILES
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1O
InChI Key
HBOMLICNUCNMMY-XLPZGREQSA-N
InChI
InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
Names and Synonyms
- Retrovis Synonym
- 3′-AZT Synonym
- Azidothymidine Synonym
- Thymidine, 3′-azido-3′-deoxy- Synonym
- 3′-Azido-3′-deoxythymidine Synonym
- Azidothymidine Synonym
- 3′-Deoxy-3′-azidothymidine Synonym
- AZT Synonym
- BW-A 509U Synonym
- AZT (pharmaceutical) Synonym
- Zidovudine Synonym
- Retrovir Synonym
- 3′-Azidothymidine Synonym
- NSC 602670 Synonym
- Azitidin Synonym
- ZDV Synonym
- Timazid Synonym
- Retrovir IV Synonym
- ZVD Synonym
- 3-Azido-3-deoxythymidine Synonym
- Compound S Synonym
- Viro-Z Synonym
- Zido-H Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.25 g/mol | CAS Common Chemistry |
| 267.24499999999995 g/mol | RDKit | |
| 267.245 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NC1CC(OC1CO)N2C=C(C(=O)NC2=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N | CAS Common Chemistry |
| Melting Point | 106-112 °C | CAS Common Chemistry |
| Name | Azidothymidine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 133.34 Ų | RDKit |
| 139.63 Ų | chempirical lib | |
| LogP | 0.21601999999999977 | RDKit |
| 0.216 | RDKit | |
| Molar Refractivity | 63.44560000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 267.096753896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 267.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N5O4.
