ChemFOnt: Showing chemical card for 6-Carboxypterin (CFc000333931)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:32 UTC

Chemfont ID

CFc000333931

Molecule Identification

Common Name

6-Carboxypterin

Definition

2-amino-4-hydroxy-6-pteridinecarboxylic acid, also known as pterine-6-carboxylic acid or hhs, is a member of the class of compounds known as pterin carboxylates. Pterin carboxylates are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively. 2-amino-4-hydroxy-6-pteridinecarboxylic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 2-amino-4-hydroxy-6-pteridinecarboxylic acid can be found in fishes and pulses, which makes 2-amino-4-hydroxy-6-pteridinecarboxylic acid a potential biomarker for the consumption of these food products. 2-amino-4-hydroxy-6-pteridinecarboxylic acid can be found primarily in urine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-hydroxy-6-pteridinecarboxylate	Generator
2-amino-1,4-dihydro-4-oxo-6-Pteridinecarboxylic acid	HMDB
2-amino-1,4-dihydro-4-Oxopteridine-6-carboxylic acid	HMDB
2-amino-4(3H)-Pteridinone-6-carboxylic acid	HMDB
2-amino-4-Hydroxypteridine-6-carboxylic acid	HMDB
2-amino-4-Hydroxypteridine-6-carboxylicacid	HMDB
2-amino-4-oxo-3,4-dihydro-6-Pteridinecarboxylic acid	HMDB
HHS	HMDB
Pterin-6-carboxylic acid	HMDB
Pterine-6-carboxylic acid	HMDB
Ranachrome 5	HMDB
4-Hydroxy-2-imino-1,2-dihydropteridine-6-carboxylate	Generator

Chemical Formula

C₇H₅N₅O₃

Average Molecular Weight

207.1463

Monoisotopic Molecular Weight

207.039239051

IUPAC Name

2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid

Traditional Name

2-amino-4-oxo-3H-pteridine-6-carboxylic acid

CAS Registry Number

948-60-7

SMILES

NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O

InChI Identifier

InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

InChI Key

QABAUCFGPWONOG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterin carboxylates. These are heterocyclic aromatic compounds containing a pterin moiety, in which one ring is substituted by one or more carboxylic acid groups. Pterin is a heterocyclic compound composed of a pteridine ring system (made up of a pyrazine fused to a pyrimidine), with a keto group and an amino group at the 2- and 4- positions, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterin carboxylates

Alternative Parents

Substituents

Pterin-6-carboxylate
Pyrazine carboxylic acid
Pyrazine carboxylic acid or derivatives
Hydroxypyrimidine
Pyrimidine
Pyrazine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0033136)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.45 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.91	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	0.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.56 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.7 m³·mol⁻¹	ChemAxon
Polarizability	17.78 Å³	ChemAxon
Number of Rings	2	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

HMDB0033136

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011137

KNApSAcK ID

Not Available

Chemspider ID

63542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70361

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Carboxypterin (CFc000333931)

MOL for CFc000333931 (6-Carboxypterin)

3D MOL for CFc000333931 (6-Carboxypterin)

3D SDF for CFc000333931 (6-Carboxypterin)

3D-SDF for CFc000333931 (6-Carboxypterin)

PDB for CFc000333931 (6-Carboxypterin)

3D PDB for CFc000333931 (6-Carboxypterin)

SMILES for CFc000333931 (6-Carboxypterin)

INCHI for CFc000333931 (6-Carboxypterin)

Structure for CFc000333931 (6-Carboxypterin)

3D Structure for CFc000333931 (6-Carboxypterin)