ChemFOnt: Showing chemical card for Pteroic acid (CFc000236438)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:57 UTC

Chemfont ID

CFc000236438

Molecule Identification

Common Name

Pteroic acid

Definition

Pteroic acid, also known as pteroate, belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Based on a literature review very few articles have been published on Pteroic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid	ChEBI
p-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid	ChEBI
4-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoate	Generator
p-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoate	Generator
Pteroate	Generator
Pteroic acid	ChEBI
4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate	Generator

Chemical Formula

C₁₄H₁₂N₆O₃

Average Molecular Weight

312.2835

Monoisotopic Molecular Weight

312.09708828

IUPAC Name

4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid

Traditional Name

pteroic acid

CAS Registry Number

119-24-4

SMILES

NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1

InChI Identifier

InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

InChI Key

JOAQINSXLLMRCV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterins and derivatives

Alternative Parents

Substituents

Pterin
Aminobenzoic acid
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Aniline or substituted anilines
Phenylalkylamine
Aminopyrimidine
Pyrimidone
Aralkylamine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Pyrazine
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Amino acid
Amino acid or derivatives
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Amine
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pteroic acid (CHEBI:27623 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256914)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	0.96	ALOGPS
logP	0.78	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.73	ChemAxon
pKa (Strongest Basic)	2.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.17 m³·mol⁻¹	ChemAxon
Polarizability	30.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256914

DrugBank ID

DB04196

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

85769

KEGG Compound ID

C07582

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27623

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pteroic acid (CFc000236438)

MOL for CFc000236438 (Pteroic acid)

3D MOL for CFc000236438 (Pteroic acid)

3D SDF for CFc000236438 (Pteroic acid)

3D-SDF for CFc000236438 (Pteroic acid)

PDB for CFc000236438 (Pteroic acid)

3D PDB for CFc000236438 (Pteroic acid)

SMILES for CFc000236438 (Pteroic acid)

INCHI for CFc000236438 (Pteroic acid)

Structure for CFc000236438 (Pteroic acid)

3D Structure for CFc000236438 (Pteroic acid)