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Pyridoxal Phosphate
CAS: 54-47-7 | C8H10NO6P
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
54-47-7
Molecular Formula:
C8H10NO6P
Molecular Mass:
247.14 g/mol
Names and Synonyms:
Pyridoxal Phosphate
4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-
Pyridoxal, 5-(dihydrogen phosphate)
Pyridoxal phosphate
3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde
Codecarboxylase
2-Methyl-3-hydroxy-4-formyl-5-pyridylmethylphosphoric acid
Phosphopyridoxal
Phosphopyridoxal coenzyme
PLP
Pyridoxal 5-phosphate
Pyridoxal 5′-phosphate
Vitamin B6 phosphate (ester)
Pyridoxaldehyde phosphate
Pyridoxal P
PAL-P
Pyridoxal monophosphate
Pyridoxal 5-monophosphoric acid ester
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate
Pyromijin
Sechvitan
Vitazechs
Pyridoxyl phosphate
Apolon B6
Hairoxal
Hiadelon
Biosechs
Hi-Pyridoxin
Vitahexin P
Piodel
Pydoxal
Hexermin P
Coenzyme B6
Vitamin B6 phosphate
NSC 82388
[(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid
(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Identifiers:
SMILES:
Cc1ncc(COP(=O)(O)O)c(C=O)c1O
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)
Key Properties
Melting Point
255 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.14 g/mol | CAS Common Chemistry |
| 247.143 g/mol | RDKit | |
| 247.02457367 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 |
| Pyridoxal 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 |
| Molar Refractivity | 52.85940000000002 | RDKit |
