Back to Search
Molecule
Pyridoxal Phosphate
CAS: 54-47-7 · C8H10NO6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54-47-7
- Molecular Formula
- C8H10NO6P
- Molecular Mass
- 247.14 g/mol
Identifiers
CAS Registry Number
54-47-7
SMILES
Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChI Key
NGVDGCNFYWLIFO-UHFFFAOYSA-N
InChI
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
Names and Synonyms
- Pyridoxal Phosphate Common Name
- 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]- Synonym
- Pyridoxal, 5-(dihydrogen phosphate) Synonym
- Pyridoxal phosphate Synonym
- 3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde Synonym
- Codecarboxylase Synonym
- 2-Methyl-3-hydroxy-4-formyl-5-pyridylmethylphosphoric acid Synonym
- Phosphopyridoxal Synonym
- Phosphopyridoxal coenzyme Synonym
- PLP Synonym
- Pyridoxal 5-phosphate Synonym
- Pyridoxal 5′-phosphate Synonym
- Vitamin B6 phosphate (ester) Synonym
- Pyridoxaldehyde phosphate Synonym
- Pyridoxal P Synonym
- PAL-P Synonym
- Pyridoxal monophosphate Synonym
- Pyridoxal 5-monophosphoric acid ester Synonym
- 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate Synonym
- Pyromijin Synonym
- Sechvitan Synonym
- Vitazechs Synonym
- Pyridoxyl phosphate Synonym
- Apolon B6 Synonym
- Hairoxal Synonym
- Hiadelon Synonym
- Biosechs Synonym
- Hi-Pyridoxin Synonym
- Vitahexin P Synonym
- Piodel Synonym
- Pydoxal Synonym
- Hexermin P Synonym
- Coenzyme B6 Synonym
- Vitamin B6 phosphate Synonym
- NSC 82388 Synonym
- [(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid Synonym
- (4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.14 g/mol | CAS Common Chemistry |
| 247.143 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyridoxal_phosphate | CAS Common Chemistry |
| Canonical SMILES | O=CC1=C(O)C(=NC=C1COP(=O)(O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255 °C | CAS Common Chemistry |
| Name | Pyridoxal 5′-phosphate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.95 Ų | RDKit |
| LogP | 0.5174199999999998 | RDKit |
| 0.5174 | RDKit | |
| Molar Refractivity | 52.85940000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 247.02457367 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.
External Resources
Convert
Quick conversion
MW = 247.14 g/mol. Edit any field — others recompute live.
