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Molecule
5′-Deoxy-5-Fluorocytidine
CAS: 66335-38-4 · C9H12FN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66335-38-4
- Molecular Formula
- C9H12FN3O4
- Molecular Mass
- 245.21 g/mol
Identifiers
CAS Registry Number
66335-38-4
SMILES
C[C@H]1O[C@@H](n2cc(F)c(=N)nc2O)[C@H](O)[C@@H]1O
InChI Key
YSNABXSEHNLERR-ZIYNGMLESA-N
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
Names and Synonyms
- 5′-Deoxy-5-Fluorocytidine Synonym
- Cytidine, 5′-deoxy-5-fluoro- Synonym
- 5′-Deoxy-5-fluorocytidine Synonym
- 5′-DFCR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.21 g/mol | CAS Common Chemistry |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.59000000000002 Ų | RDKit |
| 111.59 Ų | RDKit | |
| 106.28 Ų | chempirical lib | |
| LogP | -1.1536300000000006 | RDKit |
| -1.1536 | RDKit | |
| Molar Refractivity | 51.30210000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 245.081184084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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
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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 = 245.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12FN3O4.
