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Molecule
Trifluridine
CAS: 70-00-8 · C10H11F3N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70-00-8
- Molecular Formula
- C10H11F3N2O5
- Molecular Mass
- 296.20 g/mol
Identifiers
CAS Registry Number
70-00-8
SMILES
O=c1nc(O)c(C(F)(F)F)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChI Key
VSQQQLOSPVPRAZ-RRKCRQDMSA-N
InChI
InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
Names and Synonyms
- Trifluridine Common Name
- Thymidine, α,α,α-trifluoro- Synonym
- Uridine, 2′-deoxy-5-(trifluoromethyl)- Synonym
- α,α,α-Trifluorothymidine Synonym
- 5-(Trifluoromethyl)-2′-deoxyuridine Synonym
- Trifluorothymidine Synonym
- 2′-Deoxy-5-(trifluoromethyl)uridine Synonym
- 5-(Trifluoromethyl)deoxyuridine Synonym
- Trifluridine Synonym
- Viroptic Synonym
- 5-Trifluoromethyl-2′-deoxy-β-uridine Synonym
- 5-Trifluorothymidine Synonym
- NSC 529182 Synonym
- NSC 75520 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.20 g/mol | CAS Common Chemistry |
| 296.201 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1C(F)(F)F)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSQQQLOSPVPRAZ-RRKCRQDMSA-N | CAS Common Chemistry |
| Melting Point | 186-189 °C | CAS Common Chemistry |
| Name | Trifluridine | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | -0.39160000000000006 | RDKit |
| -0.3916 | RDKit | |
| Molar Refractivity | 56.78340000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 296.062006112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 296.20 g/mol. Edit any field — others recompute live.
