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Molecule
Α-D-Glucopyranose, 1-(Dihydrogen Phosphate), Sodium Salt (1:2)
CAS: 56401-20-8 · C6H13Na2O9P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56401-20-8
- Molecular Formula
- C6H13Na2O9P
- Molecular Mass
- 306.12 g/mol
Identifiers
CAS Registry Number
56401-20-8
SMILES
O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[Na].[Na]
InChI Key
AQMGMJDBUKKFOG-PKXGBZFFSA-N
InChI
InChI=1S/C6H13O9P.2Na/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;/h2-10H,1H2,(H2,11,12,13);;/t2-,3-,4+,5-,6-;;/m1../s1
Names and Synonyms
- Α-D-Glucopyranose, 1-(Dihydrogen Phosphate), Sodium Salt (1:2) Synonym
- α-D-Glucopyranose, 1-(dihydrogen phosphate), sodium salt (1:2) Synonym
- α-D-Glucopyranose, 1-(dihydrogen phosphate), disodium salt Synonym
- α-D-Glucopyranosyl phosphate disodium salt Synonym
- α-D-Glucose 1-(dihydrogen phosphate) disodium salt Synonym
- α-D-Glucose 1-phosphate disodium salt Synonym
- Phocytan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.12 g/mol | CAS Common Chemistry |
| 306.115 g/mol | RDKit | |
| 308.131 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)OC1OC(CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13O9P.2Na/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;/h2-10H,1H2,(H2,11,12,13);;/t2-,3-,4+,5-,6-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AQMGMJDBUKKFOG-PKXGBZFFSA-N | CAS Common Chemistry |
| Name | α-D-Glucopyranose, 1-(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 | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 156.91 Ų | RDKit |
| 170.5 Ų | chempirical lib | |
| LogP | -3.866 | RDKit |
| Molar Refractivity | 58.40430000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 306.00925718600007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 306.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13Na2O9P.
