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Molecule
Phosphocreatine
CAS: 67-07-2 · C4H10N3O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67-07-2
- Molecular Formula
- C4H10N3O5P
- Molecular Mass
- 211.11 g/mol
Identifiers
CAS Registry Number
67-07-2
SMILES
CN(CC(=O)O)C(=N)NP(=O)(O)O
InChI Key
DRBBFCLWYRJSJZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Phosphocreatine Synonym
- Glycine, N-[imino(phosphonoamino)methyl]-N-methyl- Synonym
- Sarcosine, N-(phosphonoamidino)- Synonym
- N-[Imino(phosphonoamino)methyl]-N-methylglycine Synonym
- Creatinephosphoric acid Synonym
- Phosphocreatine Synonym
- Phosphorylcreatine Synonym
- N-Phosphorylcreatine Synonym
- Creatine phosphate Synonym
- N-(Phosphonoamidino)sarcosine Synonym
- N-Phosphorocreatine Synonym
- 2-(1-Methyl-3-phosphonoguanidino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.11 g/mol | CAS Common Chemistry |
| 211.11399999999998 g/mol | RDKit | |
| 211.114 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 |
| 133.95 Ų | RDKit | |
| 135.46 Ų | chempirical lib | |
| LogP | -1.3801300000000003 | RDKit |
| -1.3801 | RDKit | |
| Molar Refractivity | 43.17230000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 211.03580705 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 211.11 g/mol. Edit any field — others recompute live.
