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Phosphocreatine
CAS: 67-07-2 | C4H10N3O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-07-2
Molecular Formula:
C4H10N3O5P
Molecular Mass:
211.11 g/mol
Names and Synonyms:
Phosphocreatine
Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-
Sarcosine, N-(phosphonoamidino)-
N-[Imino(phosphonoamino)methyl]-N-methylglycine
Creatinephosphoric acid
Phosphocreatine
Phosphorylcreatine
N-Phosphorylcreatine
Creatine phosphate
N-(Phosphonoamidino)sarcosine
N-Phosphorocreatine
2-(1-Methyl-3-phosphonoguanidino)acetic acid
Identifiers:
SMILES:
CN(CC(=O)O)C(=N)NP(=O)(O)O
InChI:
InChI=1S/C4H10N3O5P/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 | 211.11 g/mol | CAS Common Chemistry |
| 211.11399999999998 g/mol | RDKit | |
| 211.03580705 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phosphocreatine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN(C(=N)NP(=O)(O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N3O5P/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=DRBBFCLWYRJSJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphocreatine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | -1.3801300000000003 | RDKit |
| Molar Refractivity | 43.17230000000001 | RDKit |
