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5′-Deoxy-5-Fluorocytidine
CAS: 66335-38-4 | C9H12FN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66335-38-4
Molecular Formula:
C9H12FN3O4
Molecular Mass:
245.21 g/mol
Names and Synonyms:
5′-Deoxy-5-Fluorocytidine
Cytidine, 5′-deoxy-5-fluoro-
5′-Deoxy-5-fluorocytidine
5′-DFCR
Identifiers:
SMILES:
C[C@H]1O[C@@H](n2cc(F)c(=N)nc2O)[C@H](O)[C@@H]1O
InChI:
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1
Key Properties
Melting Point
134-136 °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 | 245.21 g/mol | CAS Common Chemistry |
| 245.081184084 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C(F)=CN1C2OC(C)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YSNABXSEHNLERR-ZIYNGMLESA-N | CAS Common Chemistry |
| Melting Point | 134-136 °C | CAS Common Chemistry |
| Name | 5′-Deoxy-5-fluorocytidine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.59000000000002 Ų | RDKit |
| LogP | -1.1536300000000006 | RDKit |
| Molar Refractivity | 51.30210000000003 | RDKit |
