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Doxifluridine
CAS: 3094-09-5 | C9H11FN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3094-09-5
Molecular Formula:
C9H11FN2O5
Molecular Mass:
246.19 g/mol
Names and Synonyms:
Doxifluridine
Uridine, 5′-deoxy-5-fluoro-
5′-Deoxy-5-fluorouridine
Ro 21-9738
Doxifluridine
5-Fluoro-5′-deoxyuridine
5-Fluorodesoxyuridine
5′-DFUR
Furtulon
5′-dFUrd
Flutron
Fulturon
Identifiers:
SMILES:
C[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)[C@H](O)[C@@H]1O
InChI:
InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1
Key Properties
Melting Point
190 °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 | 246.19 g/mol | CAS Common Chemistry |
| 246.19400000000002 g/mol | RDKit | |
| 246.065199672 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1F)C2OC(C)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWAOHEXOSAUJHY-ZIYNGMLESA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | Doxifluridine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| LogP | -1.2729000000000004 | RDKit |
| Molar Refractivity | 51.717400000000026 | RDKit |
