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Molecule
Deoxyuridine
CAS: 951-78-0 · C9H12N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 951-78-0
- Molecular Formula
- C9H12N2O5
- Molecular Mass
- 228.20 g/mol
Identifiers
CAS Registry Number
951-78-0
SMILES
O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChI Key
MXHRCPNRJAMMIM-SHYZEUOFSA-N
InChI
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
Names and Synonyms
- Deoxyuridine Common Name
- Uridine, 2′-deoxy- Synonym
- 2′-Deoxyuridine Synonym
- Deoxyuridine Synonym
- Uracil deoxyriboside Synonym
- 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-β-D-erythro-pentofuranosyl)- Synonym
- 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-β-D-ribofuranosyl)- Synonym
- Deoxyribose uracil Synonym
- 2′-Desoxyuridine Synonym
- 1-(2-Deoxy-β-D-erythro-pentofuranosyl)uracil Synonym
- NSC 23615 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.20 g/mol | CAS Common Chemistry |
| 228.20399999999995 g/mol | RDKit | |
| 228.204 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deoxyuridine | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MXHRCPNRJAMMIM-SHYZEUOFSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | Deoxyuridine | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | -1.4104000000000003 | RDKit |
| -1.4104 | RDKit | |
| Molar Refractivity | 51.78140000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 228.074621484 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.
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MW = 228.20 g/mol. Edit any field — others recompute live.
