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Molecule
5-Methoxyuracil
CAS: 6623-81-0 · C5H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6623-81-0
- Molecular Formula
- C5H6N2O3
- Molecular Mass
- 142.11 g/mol
Identifiers
CAS Registry Number
6623-81-0
SMILES
COc1cnc(O)nc1O
InChI Key
KELXHQACBIUYSE-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O3/c1-10-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
Names and Synonyms
- 5-Methoxyuracil Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-methoxy- Synonym
- Uracil, 5-methoxy- Synonym
- 5-Methoxy-2,4(1H,3H)-pyrimidinedione Synonym
- 5-Methoxyuracil Synonym
- NSC 55452 Synonym
- 5-Methoxypyrimidine-2,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.11 g/mol | CAS Common Chemistry |
| 142.114 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(OC)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O3/c1-10-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KELXHQACBIUYSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 336-337 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Methoxyuracil | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.47 Ų | RDKit |
| 74.41 Ų | chempirical lib | |
| LogP | -0.10360000000000019 | RDKit |
| -0.1036 | RDKit | |
| Molar Refractivity | 31.913599999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 142.037842052 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 = 142.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O3.
