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5-Hydroxy-2,4(1H,3H)-Pyrimidinedione
CAS: 20636-41-3 | C4H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20636-41-3
Molecular Formula:
C4H4N2O3
Molecular Weight:
128.087 g/mol
Names and Synonyms:
5-Hydroxy-2,4(1H,3H)-Pyrimidinedione
2,4(1H,3H)-Pyrimidinedione, 5-hydroxy-
5-Hydroxy-2,4(1H,3H)-pyrimidinedione
NSC 90431
2,4,5-Trihydroxypyrimidine
Identifiers:
SMILES:
Oc1ncc(O)c(O)n1
InChI:
InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.087 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.022191988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 86.47000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.4066000000000002 | RDKit |
| molecular_mass | 128.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=C(O)C(=O)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=OFJNVANOCZHTMW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 310 °C (decomp) @ Solvent: Water None | Legacy Database |
| cas-name | 5-Hydroxy-2,4(1H,3H)-pyrimidinedione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.026399999999995 | RDKit |
