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Molecule
Cytidine, 5′-Deoxy-5-Fluoro-, 2′,3′-Diacetate
CAS: 161599-46-8 · C13H16FN3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 161599-46-8
- Molecular Formula
- C13H16FN3O6
- Molecular Mass
- 329.28 g/mol
Identifiers
CAS Registry Number
161599-46-8
SMILES
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1cc(F)c(=N)nc1O
InChI Key
NWJBWNIUGNXJGO-RPULLILYSA-N
InChI
InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1
Names and Synonyms
- Cytidine, 5′-Deoxy-5-Fluoro-, 2′,3′-Diacetate Synonym
- Cytidine, 5′-deoxy-5-fluoro-, 2′,3′-diacetate Synonym
- 5′-Deoxy-2′,3′-di-O-acetyl-5-fluorocytidine Synonym
- 2′,3′-Di-O-acetyl-5′-deoxy-5-fluorocytidine Synonym
- 2′,3′-Di-O-acetyl-5′-deoxy-5-fluorocytidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.28 g/mol | CAS Common Chemistry |
| 329.28400000000005 g/mol | RDKit | |
| 329.284 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C(F)=CN1C2OC(C)C(OC(=O)C)C2OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NWJBWNIUGNXJGO-RPULLILYSA-N | CAS Common Chemistry |
| Melting Point | 81-83 °C | CAS Common Chemistry |
| Name | Cytidine, 5′-deoxy-5-fluoro-, 2′,3′-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.72999999999999 Ų | RDKit |
| 123.73 Ų | RDKit | |
| 118.42 Ų | chempirical lib | |
| LogP | -0.012030000000000096 | RDKit |
| -0.012 | RDKit | |
| Molar Refractivity | 70.39650000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 329.10231345200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 329.28 g/mol. Edit any field — others recompute live.
