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Molecule
5-Fluorocytidine
CAS: 2341-22-2 · C9H12FN3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2341-22-2
- Molecular Formula
- C9H12FN3O5
- Molecular Mass
- 261.21 g/mol
Identifiers
CAS Registry Number
2341-22-2
SMILES
N=c1nc(O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
InChI Key
STRZQWQNZQMHQR-UAKXSSHOSA-N
InChI
InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1
Names and Synonyms
- 5-Fluorocytidine Systematic Name
- Cytidine, 5-fluoro- Synonym
- 5-Fluorocytidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.21 g/mol | CAS Common Chemistry |
| 261.209 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C(F)=CN1C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STRZQWQNZQMHQR-UAKXSSHOSA-N | CAS Common Chemistry |
| Melting Point | 190-200 °C | CAS Common Chemistry |
| Name | 5-Fluorocytidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.82 Ų | RDKit |
| 126.51 Ų | chempirical lib | |
| LogP | -2.1812300000000002 | RDKit |
| -2.1812 | RDKit | |
| Molar Refractivity | 52.713900000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 261.076098704 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.
External Resources
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MW = 261.21 g/mol. Edit any field — others recompute live.
