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Molecule
Edoxudine
CAS: 15176-29-1 · C11H16N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15176-29-1
- Molecular Formula
- C11H16N2O5
- Molecular Mass
- 256.26 g/mol
Identifiers
CAS Registry Number
15176-29-1
SMILES
CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O
InChI Key
XACKNLSZYYIACO-DJLDLDEBSA-N
InChI
InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
Names and Synonyms
- Edoxudine Synonym
- Uridine, 2′-deoxy-5-ethyl- Synonym
- 2′-Deoxy-5-ethyluridine Synonym
- 5-Ethyl-2′-deoxyuridine Synonym
- 5-Ethyldeoxyuridine Synonym
- β-5-Ethyldeoxyuridine Synonym
- β-5-Ethyl-2′-deoxyuridine Synonym
- EDU Synonym
- Epoxudine Synonym
- Edoxudine Synonym
- 5-Ethyl-1-(2′-deoxy-β-D-ribofuranosyl)uracil Synonym
- Aedurid Synonym
- ORF 15817 Synonym
- EUDR Synonym
- RWJ 15817 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.26 g/mol | CAS Common Chemistry |
| 256.2579999999999 g/mol | RDKit | |
| 256.258 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1CC)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XACKNLSZYYIACO-DJLDLDEBSA-N | CAS Common Chemistry |
| Melting Point | 152.5 °C | CAS Common Chemistry |
| Name | Edoxudine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | -0.8480000000000001 | RDKit |
| -0.848 | RDKit | |
| Molar Refractivity | 61.15940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 256.10592161200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 256.26 g/mol. Edit any field — others recompute live.
