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Murexide
CAS: 3051-09-0 | C8H8N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3051-09-0
Molecular Formula:
C8H8N6O6
Molecular Mass:
284.19 g/mol
Names and Synonyms:
Murexide
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino]-, ammonium salt (1:1)
Barbituric acid, 5,5′-nitrilodi-, monoammonium salt
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino]-, monoammonium salt
Murexide
Purpuric acid ammonium salt
Ammonium purpurate
Ammonium 5-(2,4,6-trioxoperhydropyrimidin-5-ylideneamino)barbiturate
Identifiers:
SMILES:
N.O=C1N=C(O)C(=NC2C(O)=NC(=O)N=C2O)C(O)=N1
InChI:
InChI=1S/C8H5N5O6.H3N/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17;/h1H,(H2,10,11,14,15,18)(H2,12,13,16,17,19);1H3
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 | 284.19 g/mol | CAS Common Chemistry |
| 284.188 g/mol | RDKit | |
| 284.050531976 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Murexide | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C(=NC2C(=O)NC(=O)NC2=O)C(=O)N1.N | CAS Common Chemistry |
| InChI | InChI=1S/C8H5N5O6.H3N/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17;/h1H,(H2,10,11,14,15,18)(H2,12,13,16,17,19);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKUIXUMHBVWXEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Murexide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 211.86 Ų | RDKit |
| LogP | 0.05119999999999958 | RDKit |
| Molar Refractivity | 67.29229999999998 | RDKit |
