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Molecule
Sodium Α-Glycerophosphate
CAS: 17603-42-8 · C3H9NaO6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17603-42-8
- Molecular Formula
- C3H9NaO6P
- Molecular Mass
- 195.06 g/mol
Identifiers
CAS Registry Number
17603-42-8
SMILES
O=P(O)(O)OCC(O)CO.[Na]
InChI Key
KANLKAYGXGSUJC-UHFFFAOYSA-N
InChI
InChI=1S/C3H9O6P.Na/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);
Names and Synonyms
- Sodium Α-Glycerophosphate Synonym
- 1,2,3-Propanetriol, 1-(dihydrogen phosphate), sodium salt (1:?) Synonym
- Glycerol, 1-(dihydrogen phosphate), sodium salt Synonym
- 1,2,3-Propanetriol, 1-(dihydrogen phosphate), sodium salt Synonym
- Sodium glycerophosphate Synonym
- Sodium α-glycerophosphate Synonym
- Sodium 3-phosphoglycerate Synonym
- Sodium DL-glycerophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.06 g/mol | CAS Common Chemistry |
| 195.063 g/mol | RDKit | |
| 196.071 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)OCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H9O6P.Na/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=KANLKAYGXGSUJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium α-glycerophosphate | 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 | 107.22000000000001 Ų | RDKit |
| 107.22 Ų | RDKit | |
| LogP | -1.9319 | RDKit |
| Molar Refractivity | 36.8427 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 195.003443918 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 195.06 g/mol. Edit any field — others recompute live.
