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Molecule
5-Hydroxyuridine
CAS: 957-77-7 · C9H12N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 957-77-7
- Molecular Formula
- C9H12N2O7
- Molecular Mass
- 260.20 g/mol
Identifiers
CAS Registry Number
957-77-7
SMILES
O=c1nc(O)c(O)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
QXDXBKZJFLRLCM-UAKXSSHOSA-N
InChI
InChI=1S/C9H12N2O7/c12-2-4-5(14)6(15)8(18-4)11-1-3(13)7(16)10-9(11)17/h1,4-6,8,12-15H,2H2,(H,10,16,17)/t4-,5-,6-,8-/m1/s1
Names and Synonyms
- 5-Hydroxyuridine Systematic Name
- Uridine, 5-hydroxy- Synonym
- Isobarbituric acid, 1-β-D-ribofuranosyl- Synonym
- 5-Hydroxyuridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.20 g/mol | CAS Common Chemistry |
| 260.202 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1O)C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O7/c12-2-4-5(14)6(15)8(18-4)11-1-3(13)7(16)10-9(11)17/h1,4-6,8,12-15H,2H2,(H,10,16,17)/t4-,5-,6-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QXDXBKZJFLRLCM-UAKXSSHOSA-N | CAS Common Chemistry |
| Melting Point | 242-245 °C | CAS Common Chemistry |
| Name | 5-Hydroxyuridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 145.27 Ų | RDKit |
| 151.81 Ų | chempirical lib | |
| LogP | -2.7340000000000004 | RDKit |
| -2.734 | RDKit | |
| Molar Refractivity | 54.836000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 260.06445072400004 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
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MW = 260.20 g/mol. Edit any field — others recompute live.
