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Disodium Creatine Phosphate
CAS: 922-32-7 | C4H10N3Na2O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
922-32-7
Molecular Formula:
C4H10N3Na2O5P
Molecular Mass:
257.09 g/mol
Names and Synonyms:
Disodium Creatine Phosphate
Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-, sodium salt (1:2)
Sarcosine, N-(phosphonoamidino)-, disodium salt
Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-, disodium salt
Disodium creatine phosphate
Disodium phosphocreatine
Phosphocreatine disodium
Disodium [N′-(carboxymethyl)-N′-methylcarbamimidamido]phosphonate
Disodium 2-[methyl-(N′-phosphonatocarbamimidoyl)amino]acetic acid
Identifiers:
SMILES:
CN(CC(=O)O)C(=N)NP(=O)(O)O.[Na].[Na]
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);;
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 | 257.09 g/mol | CAS Common Chemistry |
| 257.094 g/mol | RDKit | |
| 257.01534561 g/mol | RDKit | |
| 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 |
| LogP | -2.141729999999999 | RDKit |
| Molar Refractivity | 54.68030000000001 | RDKit |
