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Pyridoxal 5′-Phosphate Monohydrate
CAS: 41468-25-1 | C8H12NO7P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41468-25-1
Molecular Formula:
C8H12NO7P
Molecular Mass:
265.16 g/mol
Names and Synonyms:
Pyridoxal 5′-Phosphate Monohydrate
4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, hydrate (1:1)
4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, monohydrate
Pyridoxal 5′-phosphate monohydrate
MC 1
Identifiers:
SMILES:
Cc1ncc(COP(=O)(O)O)c(C=O)c1O.O
InChI:
InChI=1S/C8H10NO6P.H2O/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);1H2
Key Properties
Melting Point
140-143 °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 | 265.16 g/mol | CAS Common Chemistry |
| 265.158 g/mol | RDKit | |
| 265.035138354 g/mol | RDKit | |
| Canonical SMILES | O=CC1=C(O)C(=NC=C1COP(=O)(O)O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C8H10NO6P.H2O/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);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CEEQUQSGVRRXQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-143 °C | CAS Common Chemistry |
| Name | Pyridoxal 5′-phosphate monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 148.45 Ų | RDKit |
| LogP | -0.30728 | RDKit |
| Molar Refractivity | 56.47320000000003 | RDKit |
