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Molecule
D-Fructose, 6-(Dihydrogen Phosphate), Sodium Salt (1:2)
CAS: 26177-86-6 · C6H13Na2O9P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26177-86-6
- Molecular Formula
- C6H13Na2O9P
- Molecular Mass
- 306.12 g/mol
Identifiers
CAS Registry Number
26177-86-6
SMILES
O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Na].[Na]
InChI Key
VAPLWAFNCWDFQF-CCXTYWFUSA-N
InChI
InChI=1S/C6H13O9P.2Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h4-7,9-11H,1-2H2,(H2,12,13,14);;/t4-,5-,6-;;/m1../s1
Names and Synonyms
- D-Fructose, 6-(Dihydrogen Phosphate), Sodium Salt (1:2) Synonym
- D-Fructose, 6-(dihydrogen phosphate), sodium salt (1:2) Synonym
- Fructose, 6-(dihydrogen phosphate), disodium salt, D- Synonym
- D-Fructose, 6-(dihydrogen phosphate), disodium salt Synonym
- Disodium D-fructose 6-phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.12 g/mol | CAS Common Chemistry |
| 306.11499999999995 g/mol | RDKit | |
| 306.115 g/mol | RDKit | |
| 308.131 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(CO)C(O)C(O)C(O)COP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13O9P.2Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h4-7,9-11H,1-2H2,(H2,12,13,14);;/t4-,5-,6-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VAPLWAFNCWDFQF-CCXTYWFUSA-N | CAS Common Chemistry |
| Name | D-Fructose, 6-(dihydrogen phosphate), sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 164.75 Ų | RDKit |
| 178.34 Ų | chempirical lib | |
| LogP | -4.0218 | RDKit |
| Molar Refractivity | 59.61730000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 306.00925718600007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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.
External Resources
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MW = 306.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13Na2O9P.
