ChemFOnt: Showing chemical card for 6-Carboxy-5,6,7,8-tetrahydropterin (CFc000040850)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:32 UTC

Chemfont ID

CFc000040850

Molecule Identification

Common Name

6-Carboxy-5,6,7,8-tetrahydropterin

Definition

This compound belongs to the family of Pterin Carboxylates. These are heterocyclic aromatic compounds containing a pterin moeity, in which one ring is substituted by one or more carboxylic acid groups.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Carboxytetrahydropterin	Kegg

Chemical Formula

C₇H₉N₅O₃

Average Molecular Weight

211.1781

Monoisotopic Molecular Weight

211.070539179

IUPAC Name

2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid

Traditional Name

2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridine-6-carboxylic acid

CAS Registry Number

7449-02-7

SMILES

NC1=NC2=C(NC(CN2)C(O)=O)C(=O)N1

InChI Identifier

InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)

InChI Key

QSIYONWVWDSRRO-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
Alpha-amino acid
Alpha-amino acid or derivatives
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Secondary amine
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:61126 )
tetrahydropterin (CHEBI:61126 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060410)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

PreQ0 Metabolism (PathBank: SMP0122104)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.21 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	4.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.12 m³·mol⁻¹	ChemAxon
Polarizability	19 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

HMDB0060410

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C20239

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12463319

PDB ID

Not Available

ChEBI ID

61126

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Carboxy-5,6,7,8-tetrahydropterin (CFc000040850)

MOL for CFc000040850 (6-Carboxy-5,6,7,8-tetrahydropterin)

3D MOL for CFc000040850 (6-Carboxy-5,6,7,8-tetrahydropterin)

3D SDF for CFc000040850 (6-Carboxy-5,6,7,8-tetrahydropterin)

3D-SDF for CFc000040850 (6-Carboxy-5,6,7,8-tetrahydropterin)

PDB for CFc000040850 (6-Carboxy-5,6,7,8-tetrahydropterin)

3D PDB for CFc000040850 (6-Carboxy-5,6,7,8-tetrahydropterin)

SMILES for CFc000040850 (6-Carboxy-5,6,7,8-tetrahydropterin)

INCHI for CFc000040850 (6-Carboxy-5,6,7,8-tetrahydropterin)

Structure for CFc000040850 (6-Carboxy-5,6,7,8-tetrahydropterin)

3D Structure for CFc000040850 (6-Carboxy-5,6,7,8-tetrahydropterin)