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O-Phospho-Dl-Serine
CAS: 17885-08-4 | C3H8NO6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17885-08-4
Molecular Formula:
C3H8NO6P
Molecular Mass:
185.07 g/mol
Names and Synonyms:
O-Phospho-Dl-Serine
Serine, O-phosphono-
Serine, dihydrogen phosphate (ester), DL-
Serine, dihydrogen phosphate (ester)
O-Phosphonoserine
dl-O-Phosphoserine
DL-O-Serine phosphate
DL-Phosphoserine
Energoserina
Serophen
DL-O-Phosphorylserine
O-Phospho-DL-serine
NSC 90791
2-Amino-3-phosphonooxypropanoic acid
2-Amino-3-(phosphonooxy)propanoic acid
Identifiers:
SMILES:
NC(COP(=O)(O)O)C(=O)O
InChI:
InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
Key Properties
Melting Point
166-167 °C
CAS Common Chemistry
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 | 185.07 g/mol | CAS Common Chemistry |
| 185.072 g/mol | RDKit | |
| 185.008923606 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)COP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BZQFBWGGLXLEPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | O-Phospho-DL-serine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 130.07999999999998 Ų | RDKit |
| LogP | -1.4924000000000002 | RDKit |
| Molar Refractivity | 33.607299999999995 | RDKit |
