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Molecule
Stavudine
CAS: 3056-17-5 · C10H12N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3056-17-5
- Molecular Formula
- C10H12N2O4
- Molecular Mass
- 224.22 g/mol
Identifiers
CAS Registry Number
3056-17-5
SMILES
Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)nc1O
InChI Key
XNKLLVCARDGLGL-JGVFFNPUSA-N
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
Names and Synonyms
- Stavudine Synonym
- Thymidine, 2′,3′-didehydro-3′-deoxy- Synonym
- Thymine, 1-(2,3-dideoxy-β-D-glycero-pent-2-enofuranosyl)- Synonym
- 2,4(1H,3H)-Pyrimidinedione, 1-[(2R,5S)-2,5-dihydro-5-(hydroxymethyl)-2-furanyl]-5-methyl- Synonym
- 2′-Thymidinene, 3′-deoxy- Synonym
- 2′,3′-Didehydro-3′-deoxythymidine Synonym
- d4T Synonym
- 3′-Deoxy-2′,3′-didehydrothymidine Synonym
- BMY 27857 Synonym
- D 4T (nucleoside) Synonym
- Stavudine Synonym
- Sanilvudine Synonym
- Zerit Synonym
- NSC 163661 Synonym
- Stavir Synonym
- Virostav Synonym
- Stag Synonym
- Avostav Synonym
- Staduvine Synonym
- Melxicap Synonym
- 2′,3′-Didehydro-2′,3′-dideoxythymidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.22 g/mol | CAS Common Chemistry |
| 224.21599999999998 g/mol | RDKit | |
| 224.216 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.58 Ų | RDKit |
| 91.12 Ų | chempirical lib | |
| LogP | -0.29678000000000015 | RDKit |
| -0.2968 | RDKit | |
| Molar Refractivity | 55.03460000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 224.079706864 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 = 224.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O4.
