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Molecule
Disodium Creatine Phosphate
CAS: 922-32-7 · C4H10N3Na2O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 922-32-7
- Molecular Formula
- C4H10N3Na2O5P
- Molecular Mass
- 257.09 g/mol
Identifiers
CAS Registry Number
922-32-7
SMILES
CN(CC(=O)O)C(=N)NP(=O)(O)O.[Na].[Na]
InChI Key
SLKASYREERFQJJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;
Names and Synonyms
- Disodium Creatine Phosphate Synonym
- Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-, sodium salt (1:2) Synonym
- Sarcosine, N-(phosphonoamidino)-, disodium salt Synonym
- Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-, disodium salt Synonym
- Disodium creatine phosphate Synonym
- Disodium phosphocreatine Synonym
- Phosphocreatine disodium Synonym
- Disodium [N′-(carboxymethyl)-N′-methylcarbamimidamido]phosphonate Synonym
- Disodium 2-[methyl-(N′-phosphonatocarbamimidoyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.09 g/mol | CAS Common Chemistry |
| 257.094 g/mol | RDKit | |
| 259.11 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CN(C(=N)NP(=O)(O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);; | CAS Common Chemistry |
| InChI Key | InChIKey=SLKASYREERFQJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium creatine phosphate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 133.95000000000002 Ų | RDKit |
| 133.95 Ų | RDKit | |
| 135.46 Ų | chempirical lib | |
| LogP | -2.141729999999999 | RDKit |
| -2.1417 | RDKit | |
| Molar Refractivity | 54.68030000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 257.01534561 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 257.09 g/mol. Edit any field — others recompute live.
