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Stavudine
CAS: 3056-17-5 | C10H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3056-17-5
Molecular Formula:
C10H12N2O4
Molecular Mass:
224.22 g/mol
Names and Synonyms:
Stavudine
Thymidine, 2′,3′-didehydro-3′-deoxy-
Thymine, 1-(2,3-dideoxy-β-D-glycero-pent-2-enofuranosyl)-
2,4(1H,3H)-Pyrimidinedione, 1-[(2R,5S)-2,5-dihydro-5-(hydroxymethyl)-2-furanyl]-5-methyl-
2′-Thymidinene, 3′-deoxy-
2′,3′-Didehydro-3′-deoxythymidine
d4T
3′-Deoxy-2′,3′-didehydrothymidine
BMY 27857
D 4T (nucleoside)
Stavudine
Sanilvudine
Zerit
NSC 163661
Stavir
Virostav
Stag
Avostav
Staduvine
Melxicap
2′,3′-Didehydro-2′,3′-dideoxythymidine
Identifiers:
SMILES:
Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)nc1O
InChI:
InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
Key Properties
Melting Point
165-166 °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 | 224.22 g/mol | CAS Common Chemistry |
| 224.21599999999998 g/mol | RDKit | |
| 224.079706864 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1C)C2OC(C=C2)CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XNKLLVCARDGLGL-JGVFFNPUSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | Stavudine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.58 Ų | RDKit |
| LogP | -0.29678000000000015 | RDKit |
| Molar Refractivity | 55.03460000000002 | RDKit |
