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Molecule
Phospho-L-Tyrosine
CAS: 21820-51-9 · C9H12NO6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21820-51-9
- Molecular Formula
- C9H12NO6P
- Molecular Mass
- 261.17 g/mol
Identifiers
CAS Registry Number
21820-51-9
SMILES
N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChI Key
DCWXELXMIBXGTH-QMMMGPOBSA-N
InChI
InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
Names and Synonyms
- Phospho-L-Tyrosine Synonym
- L-Tyrosine, O-phosphono- Synonym
- Tyrosine, dihydrogen phosphate (ester), L- Synonym
- L-Tyrosine, dihydrogen phosphate (ester) Synonym
- Tyrosine, di-H phosphate Synonym
- Tyrosine, phosphate Synonym
- O-Phosphono-L-tyrosine Synonym
- Tyrosine O-phosphate Synonym
- O-Phospho-L-tyrosine Synonym
- O-Phosphotyrosine Synonym
- Phosphotyrosine Synonym
- L-Phosphotyrosine Synonym
- Phospho-L-tyrosine Synonym
- L-Tyrosine-O-phosphate Synonym
- (2S)-2-Amino-3-(4-phosphonooxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.17 g/mol | CAS Common Chemistry |
| 261.16999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(OP(=O)(O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DCWXELXMIBXGTH-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Phospho-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 130.07999999999998 Ų | RDKit |
| 130.08 Ų | RDKit | |
| LogP | 0.1125000000000001 | RDKit |
| 0.1125 | RDKit | |
| Molar Refractivity | 58.42930000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 261.04022373400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 261.17 g/mol. Edit any field — others recompute live.
