Basic information
- CAS
77172-69-1- Standard SMILES
Cc1ncc(COP(=O)(O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C=O)c1O- InChIKey
JQSBWFKSSMLCOB-LPUQOGTASA-N- Molecular formula
- C14H20NO11P
- Average molar mass
- 409.28 g/mol
- Monoisotopic mass
- 409.07739745
Names & identifiers
- Preferred name
- Pyridoxal phosphoglucose
- IUPAC
- (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
- English name
- pyridoxal phosphoglucose
- Molecular formula
- C14H20NO11P
- Molecular weight
- 409.28
Names & synonyms
Pyridoxal phosphoglucose77172-69-1Pyridoxal(5')phospho(1)-beta-D-glucosebeta-D-Glucopyranose, 1-((4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl hydrogen phosphate)RefChem:177717(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphateDTXSID209984351-O-{[(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy](hydroxy)phosphoryl}hexopyranose1-O-{[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy](hydroxy)phosphoryl}-beta-D-glucopyranoseβ-D-Glucopyranose, 1-[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl hydrogen phosphate] (9CI)
Database identifiers
- CAS
77172-69-1- PubChem CID
- 196007
- DTXSID
DTXSID20998435
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 551
Physicochemical properties
- Boiling point
- 741.606 · 741.606±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.712 · 1.712±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.113 · 1.113±0.50(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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