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Molecule
Floxuridine
CAS: 50-91-9 · C9H11FN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-91-9
- Molecular Formula
- C9H11FN2O5
- Molecular Mass
- 246.19 g/mol
Identifiers
CAS Registry Number
50-91-9
SMILES
O=c1nc(O)c(F)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChI Key
ODKNJVUHOIMIIZ-RRKCRQDMSA-N
InChI
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Names and Synonyms
- Floxuridine Common Name
- Uridine, 2′-deoxy-5-fluoro- Synonym
- 2′-Deoxy-5-fluorouridine Synonym
- Floxuridine Synonym
- 5-Fluorodeoxyuridine Synonym
- 5-Fluoro-2′-deoxyuridine Synonym
- 5-Fluorouracil 2′-deoxyriboside Synonym
- 5-Fluorouracil deoxyriboside Synonym
- NSC 27640 Synonym
- 1-(2-Deoxy-β-D-ribofuranosyl)-5-fluorouracil Synonym
- 5-Fluoro-2′-deoxy-β-uridine Synonym
- FUDR Synonym
- Floxuridin Synonym
- FdUrd Synonym
- NSC 26740 Synonym
- 5-FudR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.19 g/mol | CAS Common Chemistry |
| 246.19399999999996 g/mol | RDKit | |
| 246.194 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1F)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ODKNJVUHOIMIIZ-RRKCRQDMSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | Floxuridine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | -1.2713 | RDKit |
| Molar Refractivity | 51.73940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 246.065199672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 246.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11FN2O5.
