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Molecule
Phosphoramidic Acid, N-(4,5-Dihydro-1-Methyl-4-Oxo-1H-Imidazol-2-Yl)-, Sodium Salt (1:2)
CAS: 19604-05-8 · C4H8N3Na2O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19604-05-8
- Molecular Formula
- C4H8N3Na2O4P
- Molecular Mass
- 239.08 g/mol
Identifiers
CAS Registry Number
19604-05-8
SMILES
CN1CC(O)=NC1=NP(=O)(O)O.[Na].[Na]
InChI Key
QBLRDFCPGFBXAY-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N3O4P.2Na/c1-7-2-3(8)5-4(7)6-12(9,10)11;;/h2H2,1H3,(H3,5,6,8,9,10,11);;
Names and Synonyms
- Phosphoramidic Acid, N-(4,5-Dihydro-1-Methyl-4-Oxo-1H-Imidazol-2-Yl)-, Sodium Salt (1:2) Systematic Name
- Phosphoramidic acid, N-(4,5-dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)-, sodium salt (1:2) Synonym
- Phosphoramidic acid, (1-methyl-4-oxo-2-imidazolidinylidene)-, disodium salt Synonym
- Phosphoramidic acid, (4,5-dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)-, disodium salt Synonym
- Creatergyl Synonym
- Phosphocreatinine sodium salt Synonym
- N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)aminophosphoryl disodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.08 g/mol | CAS Common Chemistry |
| 239.079 g/mol | RDKit | |
| 241.095 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C(NP(=O)(O)O)N(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N3O4P.2Na/c1-7-2-3(8)5-4(7)6-12(9,10)11;;/h2H2,1H3,(H3,5,6,8,9,10,11);; | CAS Common Chemistry |
| InChI Key | InChIKey=QBLRDFCPGFBXAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphoramidic acid, N-(4,5-dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.72 Ų | RDKit |
| LogP | -1.4246 | RDKit |
| Molar Refractivity | 53.68090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 239.004780926 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 239.08 g/mol. Edit any field — others recompute live.
