Back to Search
Molecule
5-Chloro-2′-Deoxyuridine
CAS: 50-90-8 · C9H11ClN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-90-8
- Molecular Formula
- C9H11ClN2O5
- Molecular Mass
- 262.65 g/mol
Identifiers
CAS Registry Number
50-90-8
SMILES
O=c1nc(O)c(Cl)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChI Key
NJCXGFKPQSFZIB-RRKCRQDMSA-N
InChI
InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Names and Synonyms
- 5-Chloro-2′-Deoxyuridine Systematic Name
- Uridine, 5-chloro-2′-deoxy- Synonym
- 5-Chloro-2′-deoxyuridine Synonym
- 5-Chlorodeoxyuridine Synonym
- 2′-Deoxy-5-chlorouridine Synonym
- Chlorodeoxyuridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.65 g/mol | CAS Common Chemistry |
| 262.649 g/mol | RDKit | |
| 262.646 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=O)N(C=C1Cl)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NJCXGFKPQSFZIB-RRKCRQDMSA-N | CAS Common Chemistry |
| Melting Point | 174-178 °C (decomp) | CAS Common Chemistry |
| Name | 5-Chloro-2′-deoxyuridine | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | -0.7570000000000001 | RDKit |
| -0.757 | RDKit | |
| Molar Refractivity | 56.79140000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 262.035649132 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
Convert
Quick conversion
MW = 262.65 g/mol. Edit any field — others recompute live.
