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Magnesium Orotate
CAS: 34717-03-8 | C10H6MgN4O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34717-03-8
Molecular Formula:
C10H6MgN4O8
Molecular Mass:
334.48 g/mol
Names and Synonyms:
Magnesium Orotate
Magnesium, bis(1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylato-κN3,κO4)-, (T-4)-
Magnesium, bis(orotato)-
Magnesium, bis(1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylato-N3,O4)-, (T-4)-
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, magnesium complex
(T-4)-Bis(1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylato-κN3,κO4)magnesium
Magnesium orotate
Magnerot
Identifiers:
SMILES:
O=C(O)c1cc(O)nc(O)n1.O=C([O-])c1cc([O-])nc(O)n1.[Mg+2]
InChI:
InChI=1S/2C5H4N2O4.Mg/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.48 g/mol | CAS Common Chemistry |
| 334.483 g/mol | RDKit | |
| 334.003604852 g/mol | RDKit | |
| Canonical SMILES | O=C1[O-][Mg+2]2([O-]C(=O)C3=CC(=O)NC(=O)[NH]32)[NH]4C(=O)NC(=O)C=C14 | CAS Common Chemistry |
| InChI | InChI=1S/2C5H4N2O4.Mg/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=QWLHYYKDLOVBNV-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Magnesium orotate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 212.74 Ų | RDKit |
| LogP | -3.1755 | RDKit |
| Molar Refractivity | 65.5482 | RDKit |
