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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
Names and Synonyms:
5-Ethynyl-2'-Deoxyuridine
Uridine, 2′-deoxy-5-ethynyl-
2′-Deoxy-5-ethynyluridine
5-Ethynyl-2′-deoxyuridine
5: PN: WO2006117161 FIGURE: 10 claimed sequence
EdU
Identifiers:
SMILES:
C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O
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
Key Properties
Melting Point
178-180 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.23 g/mol | CAS Common Chemistry |
| 252.22599999999997 g/mol | RDKit | |
| 252.074621484 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 |
| 5-Ethynyl-2'-deoxyuridine | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| LogP | -1.4291000000000003 | RDKit |
| Molar Refractivity | 59.71640000000002 | RDKit |
