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Azidothymidine
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
Names and Synonyms:
Azidothymidine
Thymidine, 3′-azido-3′-deoxy-
3′-Azido-3′-deoxythymidine
Azidothymidine
3′-Deoxy-3′-azidothymidine
AZT
BW-A 509U
AZT (pharmaceutical)
Zidovudine
Retrovir
3′-Azidothymidine
NSC 602670
Azitidin
ZDV
Timazid
Retrovir IV
ZVD
3-Azido-3-deoxythymidine
Compound S
Viro-Z
Zido-H
Retrovis
3′-AZT
Identifiers:
SMILES:
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1O
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
Key Properties
Melting Point
106-112 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.25 g/mol | CAS Common Chemistry |
| 267.24499999999995 g/mol | RDKit | |
| 267.096753896 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 133.34 Ų | RDKit |
| LogP | 0.21601999999999977 | RDKit |
| Molar Refractivity | 63.44560000000003 | RDKit |
