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Molecule
D-Glucose, 6-(Dihydrogen Phosphate), Monosodium Salt
CAS: 54010-71-8 · C6H13NaO9P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54010-71-8
- Molecular Formula
- C6H13NaO9P
- Molecular Mass
- 283.13 g/mol
Identifiers
CAS Registry Number
54010-71-8
SMILES
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.[Na]
InChI Key
TZQUTLWZPHPOSF-BTVCFUMJSA-N
InChI
InChI=1S/C6H13O9P.Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,8-11H,2H2,(H2,12,13,14);/t3-,4+,5+,6+;/m0./s1
Names and Synonyms
- D-Glucose, 6-(Dihydrogen Phosphate), Monosodium Salt Systematic Name
- D-Glucose, 6-(dihydrogen phosphate), sodium salt (1:1) Synonym
- D-Glucose, 6-(dihydrogen phosphate), monosodium salt Synonym
- Sodium glucose 6-phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.13 g/mol | CAS Common Chemistry |
| 283.12499999999994 g/mol | RDKit | |
| 283.125 g/mol | RDKit | |
| 284.133 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=CC(O)C(O)C(O)C(O)COP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13O9P.Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,8-11H,2H2,(H2,12,13,14);/t3-,4+,5+,6+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZQUTLWZPHPOSF-BTVCFUMJSA-N | CAS Common Chemistry |
| Name | D-Glucose, 6-(dihydrogen phosphate), monosodium salt | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | -3.6426000000000007 | RDKit |
| -3.6426 | RDKit | |
| Molar Refractivity | 53.84130000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 283.01948790600005 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 |
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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 = 283.13 g/mol. Edit any field — others recompute live.
