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Molecule
D-Fructose, 1,6-Bis(Dihydrogen Phosphate), Sodium Salt, Hydrate (1:3:8)
CAS: 81028-91-3 · C6H30Na3O20P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81028-91-3
- Molecular Formula
- C6H30Na3O20P2
- Molecular Mass
- 553.20 g/mol
Identifiers
CAS Registry Number
81028-91-3
SMILES
O.O.O.O.O.O.O.O.O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Na].[Na].[Na]
InChI Key
PWKVATSKNYRRIJ-PESUWTOCSA-N
InChI
InChI=1S/C6H14O12P2.3Na.8H2O/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;;;;;;;;;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;;;8*1H2/t3-,5-,6-;;;;;;;;;;;/m1.........../s1
Names and Synonyms
- D-Fructose, 1,6-Bis(Dihydrogen Phosphate), Sodium Salt, Hydrate (1:3:8) Synonym
- D-Fructose, 1,6-bis(dihydrogen phosphate), sodium salt, hydrate (1:3:8) Synonym
- D-Fructose, 1,6-bis(dihydrogen phosphate), trisodium salt, octahydrate Synonym
- Trisodium fructose 1,6-diphosphate octahydrate Synonym
- Fosfructose trisodium octahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 553.20 g/mol | CAS Common Chemistry |
| 553.2040000000001 g/mol | RDKit | |
| 553.204 g/mol | RDKit | |
| 556.228 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(COP(=O)(O)O)C(O)C(O)C(O)COP(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O12P2.3Na.8H2O/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;;;;;;;;;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;;;8*1H2/t3-,5-,6-;;;;;;;;;;;/m1.........../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PWKVATSKNYRRIJ-PESUWTOCSA-N | CAS Common Chemistry |
| Name | D-Fructose, 1,6-bis(dihydrogen phosphate), sodium salt, hydrate (1:3:8) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 463.28000000000014 Ų | RDKit |
| 463.28 Ų | RDKit | |
| LogP | -10.883199999999993 | RDKit |
| -10.8832 | RDKit | |
| Molar Refractivity | 105.19199999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 553.0498744599998 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.
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MW = 553.20 g/mol. Edit any field — others recompute live.
