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Molecule
3′-Fluorothymidine
CAS: 25526-93-6 · C10H13FN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25526-93-6
- Molecular Formula
- C10H13FN2O4
- Molecular Mass
- 244.22 g/mol
Identifiers
CAS Registry Number
25526-93-6
SMILES
Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)nc1O
InChI Key
UXCAQJAQSWSNPQ-XLPZGREQSA-N
InChI
InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
Names and Synonyms
- 3′-Fluorothymidine Synonym
- Thymidine, 3′-deoxy-3′-fluoro- Synonym
- 3′-Deoxy-3′-fluorothymidine Synonym
- 1-(3′-Deoxy-3′-fluoro-β-D-pentofuranosyl)thymine Synonym
- 3′-Fluorodeoxythymidine Synonym
- 3′-Fluorothymidine Synonym
- 3′-Fluoro-3′-deoxythymidine Synonym
- FLT Synonym
- Alovudine Synonym
- CL 184824 Synonym
- NSC 140025 Synonym
- MIV 310 Synonym
- 3′-Fluoro-2′,3′-dideoxythymidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.22 g/mol | CAS Common Chemistry |
| 244.22199999999998 g/mol | RDKit | |
| 244.222 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1C)C2OC(CO)C(F)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UXCAQJAQSWSNPQ-XLPZGREQSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | 3′-Fluorothymidine | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | -0.12478 | RDKit |
| -0.1248 | RDKit | |
| Molar Refractivity | 55.40760000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 244.085935116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 244.22 g/mol. Edit any field — others recompute live.
