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Molecule
D-Gluconic Acid, 6-(Dihydrogen Phosphate), Sodium Salt (1:3)
CAS: 53411-70-4 · C6H13Na3O10P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53411-70-4
- Molecular Formula
- C6H13Na3O10P
- Molecular Mass
- 345.10 g/mol
Identifiers
CAS Registry Number
53411-70-4
SMILES
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Na].[Na].[Na]
InChI Key
CYTYYIYFHSYEAN-CXKLNRRHSA-N
InChI
InChI=1S/C6H13O10P.3Na/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/t2-,3-,4+,5-;;;/m1.../s1
Names and Synonyms
- D-Gluconic Acid, 6-(Dihydrogen Phosphate), Sodium Salt (1:3) Synonym
- D-Gluconic acid, 6-(dihydrogen phosphate), sodium salt (1:3) Synonym
- D-Gluconic acid, 6-(dihydrogen phosphate), trisodium salt Synonym
- Trisodium 6-phospho-D-gluconate Synonym
- 6-Phosphogluconic acid trisodium salt Synonym
- NSC 316735 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.10 g/mol | CAS Common Chemistry |
| 345.104 g/mol | RDKit | |
| 348.128 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13O10P.3Na/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/t2-,3-,4+,5-;;;/m1.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CYTYYIYFHSYEAN-CXKLNRRHSA-N | CAS Common Chemistry |
| Name | D-Gluconic acid, 6-(dihydrogen phosphate), sodium salt (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 184.98 Ų | RDKit |
| 198.57 Ų | chempirical lib | |
| LogP | -4.518499999999998 | RDKit |
| -4.5185 | RDKit | |
| Molar Refractivity | 66.92110000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 344.99394108600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 345.10 g/mol. Edit any field — others recompute live.
