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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
Names and Synonyms:
3′-Fluorothymidine
Thymidine, 3′-deoxy-3′-fluoro-
3′-Deoxy-3′-fluorothymidine
1-(3′-Deoxy-3′-fluoro-β-D-pentofuranosyl)thymine
3′-Fluorodeoxythymidine
3′-Fluorothymidine
3′-Fluoro-3′-deoxythymidine
FLT
Alovudine
CL 184824
NSC 140025
MIV 310
3′-Fluoro-2′,3′-dideoxythymidine
Identifiers:
SMILES:
Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)nc1O
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
Key Properties
Melting Point
176-178 °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 | 244.22 g/mol | CAS Common Chemistry |
| 244.22199999999998 g/mol | RDKit | |
| 244.085935116 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.58 Ų | RDKit |
| LogP | -0.12478 | RDKit |
| Molar Refractivity | 55.40760000000002 | RDKit |
