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Molecule
5-Hydroxyuracil
CAS: 496-76-4 · C4H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 496-76-4
- Molecular Formula
- C4H4N2O3
- Molecular Mass
- 128.09 g/mol
Identifiers
CAS Registry Number
496-76-4
SMILES
O=C1CN=C(O)N=C1O
InChI Key
FQXOOGHQVPKHPG-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1H2,(H2,5,6,8,9)
Names and Synonyms
- 5-Hydroxyuracil Systematic Name
- 2,4,5(3H)-Pyrimidinetrione, dihydro- Synonym
- Isobarbituric acid Synonym
- Dihydro-2,4,5(3H)-pyrimidinetrione Synonym
- 5-Hydroxyuracil Synonym
- NSC 95958 Synonym
- 1,3-Diazinane-2,4,5-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.09 g/mol | CAS Common Chemistry |
| 128.087 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Hydroxyuracil | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C(=O)CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1H2,(H2,5,6,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FQXOOGHQVPKHPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobarbituric acid | CAS Common Chemistry |
| 5-Hydroxyuracil | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | -0.5604 | RDKit |
| Molar Refractivity | 30.001599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 128.022191988 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 = 128.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2O3.
