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Molecule
Α-D-Glucopyranose, 1-(Dihydrogen Phosphate), Dipotassium Salt, Dihydrate
CAS: 5996-14-5 · C6H17K2O11P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5996-14-5
- Molecular Formula
- C6H17K2O11P
- Molecular Mass
- 374.36 g/mol
Identifiers
CAS Registry Number
5996-14-5
SMILES
O.O.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K].[K]
InChI Key
RZULLROGARPECB-QMKHLHGBSA-N
InChI
InChI=1S/C6H13O9P.2K.2H2O/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;/h2-10H,1H2,(H2,11,12,13);;;2*1H2/t2-,3-,4+,5-,6-;;;;/m1..../s1
Names and Synonyms
- Α-D-Glucopyranose, 1-(Dihydrogen Phosphate), Dipotassium Salt, Dihydrate Synonym
- α-D-Glucopyranose, 1-(dihydrogen phosphate), dipotassium salt, dihydrate Synonym
- Glucopyranose, 1-(dihydrogen phosphate), dipotassium salt, dihydrate, α-D- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.36 g/mol | CAS Common Chemistry |
| 374.36100000000005 g/mol | RDKit | |
| 374.361 g/mol | RDKit | |
| 376.377 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=P(O)(O)OC1OC(CO)C(O)C(O)C1O.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13O9P.2K.2H2O/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;/h2-10H,1H2,(H2,11,12,13);;;2*1H2/t2-,3-,4+,5-,6-;;;;/m1..../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RZULLROGARPECB-QMKHLHGBSA-N | CAS Common Chemistry |
| Name | α-D-Glucopyranose, 1-(dihydrogen phosphate), dipotassium salt, dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 219.90999999999994 Ų | RDKit |
| 219.91 Ų | RDKit | |
| LogP | -5.515399999999995 | RDKit |
| -5.5154 | RDKit | |
| Molar Refractivity | 65.63190000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 373.978261354 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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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 = 374.36 g/mol. Edit any field — others recompute live.
