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Molecule
Doxifluridine
CAS: 3094-09-5 · C9H11FN2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3094-09-5
- Molecular Formula
- C9H11FN2O5
- Molecular Mass
- 246.19 g/mol
Identifiers
CAS Registry Number
3094-09-5
SMILES
C[C@H]1O[C@@H](n2cc(F)c(O)nc2=O)[C@H](O)[C@@H]1O
InChI Key
ZWAOHEXOSAUJHY-ZIYNGMLESA-N
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
Names and Synonyms
- Doxifluridine Synonym
- Uridine, 5′-deoxy-5-fluoro- Synonym
- 5′-Deoxy-5-fluorouridine Synonym
- Ro 21-9738 Synonym
- Doxifluridine Synonym
- 5-Fluoro-5′-deoxyuridine Synonym
- 5-Fluorodesoxyuridine Synonym
- 5′-DFUR Synonym
- Furtulon Synonym
- 5′-dFUrd Synonym
- Flutron Synonym
- Fulturon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.19 g/mol | CAS Common Chemistry |
| 246.19400000000002 g/mol | RDKit | |
| 246.194 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | -1.2729000000000004 | RDKit |
| -1.2729 | RDKit | |
| Molar Refractivity | 51.717400000000026 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
