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Molecule
Fructose 1,6-Bisphosphate
CAS: 488-69-7 · C6H14O12P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 488-69-7
- Molecular Formula
- C6H14O12P2
- Molecular Mass
- 340.11 g/mol
Identifiers
CAS Registry Number
488-69-7
SMILES
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChI Key
XPYBSIWDXQFNMH-UYFOZJQFSA-N
InChI
InChI=1S/C6H14O12P2/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)/t3-,5-,6-/m1/s1
Names and Synonyms
- Fructose 1,6-Bisphosphate Synonym
- D-Fructose, 1,6-bis(dihydrogen phosphate) Synonym
- Fructose, 1,6-bis(dihydrogen phosphate), D- Synonym
- Fructose 1,6-diphosphate Synonym
- D-Fructose 1,6-diphosphate Synonym
- Harden-Young ester Synonym
- FDP Synonym
- Fructose 1,6-bisphosphate Synonym
- Diphosphofructose Synonym
- D-Fructose 1,6-bisphosphate Synonym
- Fructose 1,6-bis(dihydrogen phosphate) Synonym
- Esafosfan Synonym
- Esafosfina Synonym
- D-Fructose 1,6-biphosphate Synonym
- Fosfructose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.11 g/mol | CAS Common Chemistry |
| 340.11400000000003 g/mol | RDKit | |
| 340.114 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fructose_1,6-bisphosphate | CAS Common Chemistry |
| Canonical SMILES | O=C(COP(=O)(O)O)C(O)C(O)C(O)COP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O12P2/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)/t3-,5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XPYBSIWDXQFNMH-UYFOZJQFSA-N | CAS Common Chemistry |
| Name | Fructose 1,6-bisphosphate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 211.27999999999997 Ų | RDKit |
| 211.28 Ų | RDKit | |
| LogP | -3.1432 | RDKit |
| Molar Refractivity | 59.01960000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 339.99604914799994 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 = 340.11 g/mol. Edit any field — others recompute live.
