Back to Search
Molecule
5-Ethynyl-2'-Deoxyuridine
CAS: 61135-33-9 · C11H12N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61135-33-9
- Molecular Formula
- C11H12N2O5
- Molecular Mass
- 252.23 g/mol
Identifiers
CAS Registry Number
61135-33-9
SMILES
C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O
InChI Key
CDEURGJCGCHYFH-DJLDLDEBSA-N
InChI
InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1
Names and Synonyms
- 5-Ethynyl-2'-Deoxyuridine Systematic Name
- Uridine, 2′-deoxy-5-ethynyl- Synonym
- 2′-Deoxy-5-ethynyluridine Synonym
- 5-Ethynyl-2′-deoxyuridine Synonym
- 5: PN: WO2006117161 FIGURE: 10 claimed sequence Synonym
- EdU Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.23 g/mol | CAS Common Chemistry |
| 252.22599999999997 g/mol | RDKit | |
| 252.226 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Ethynyl-2%27-deoxyuridine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)N(C=C1C#C)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CDEURGJCGCHYFH-DJLDLDEBSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C (decomp) | CAS Common Chemistry |
| Name | 5-Ethynyl-2′-deoxyuridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | -1.4291000000000003 | RDKit |
| -1.4291 | RDKit | |
| Molar Refractivity | 59.71640000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 252.074621484 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 = 252.23 g/mol. Edit any field — others recompute live.
