Showing chemical card for 4-Pyridoxic acid 5'-phosphate (CFc000226113)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:06 UTC

Chemfont ID

CFc000226113

Molecule Identification

Common Name

4-Pyridoxic acid 5'-phosphate

Definition

4-Pyridoxic acid 5'-phosphate, also known as 4-PA-5P, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review a small amount of articles have been published on 4-Pyridoxic acid 5'-phosphate.

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

CC1=NC=C(COP(O)(O)=O)C(C(O)=O)=C1O

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INCHI for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

InChI=1S/C8H10NO7P/c1-4-7(10)6(8(11)12)5(2-9-4)3-16-17(13,14)15/h2,10H,3H2,1H3,(H,11,12)(H2,13,14,15)

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Structure for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

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3D Structure for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

Synonyms

Value	Source
4-Pyridoxate 5'-phosphate	Generator
4-Pyridoxic acid 5'-phosphoric acid	Generator
4-PA-5P	MeSH

Chemical Formula

C₈H₁₀NO₇P

Average Molecular Weight

263.142

Monoisotopic Molecular Weight

263.019488664

IUPAC Name

3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridine-4-carboxylic acid

Traditional Name

3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=NC=C(COP(O)(O)=O)C(C(O)=O)=C1O

InChI Identifier

InChI=1S/C8H10NO7P/c1-4-7(10)6(8(11)12)5(2-9-4)3-16-17(13,14)15/h2,10H,3H2,1H3,(H,11,12)(H2,13,14,15)

InChI Key

FTQNPJLEFOEFIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Monoalkyl phosphates
Methylpyridines
Hydroxypyridines
Vinylogous acids
Heteroaromatic compounds
Carboxylic acids
Azacyclic compounds
Organooxygen compounds
Organonitrogen compounds
Organic oxides
Hydrocarbon derivatives

Substituents

Pyridine carboxylic acid
Methylpyridine
Hydroxypyridine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.57 g/L	ALOGPS
logP	-0.97	ALOGPS
logP	-1.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	4.09	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	137.18 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.42 m³·mol⁻¹	ChemAxon
Polarizability	21.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246577

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7826884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547950

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Pyridoxic acid 5'-phosphate (CFc000226113)

MOL for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

3D MOL for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

3D SDF for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

3D-SDF for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

PDB for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

3D PDB for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

SMILES for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

INCHI for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

Structure for CFc000226113 (4-Pyridoxic acid 5'-phosphate)

3D Structure for CFc000226113 (4-Pyridoxic acid 5'-phosphate)