ChemFOnt: Showing chemical card for 2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid (CFc000237305)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:33 UTC

Chemfont ID

CFc000237305

Molecule Identification

Common Name

2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid

Definition

2-formyl-4-[(4-{[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit. Based on a literature review very few articles have been published on 2-formyl-4-[(4-{[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Formyl-4-[(4-{[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate	Generator
2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioate	Generator

Chemical Formula

C₂₀H₂₃N₇O₇

Average Molecular Weight

473.446

Monoisotopic Molecular Weight

473.165896109

IUPAC Name

2-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-formylpentanedioic acid

Traditional Name

2-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-formylpentanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)NC(CC(C=O)C(O)=O)C(O)=O)CN2)C(=O)N1

InChI Identifier

InChI=1S/C20H23N7O7/c21-20-26-15-14(17(30)27-20)24-12(7-23-15)6-22-11-3-1-9(2-4-11)16(29)25-13(19(33)34)5-10(8-28)18(31)32/h1-4,8,10,12-13,22,24H,5-7H2,(H,25,29)(H,31,32)(H,33,34)(H4,21,23,26,27,30)

InChI Key

NRGONRDRXCPMIC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids

Alternative Parents

Substituents

Tetrahydrofolic acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid or derivatives
Hippuric acid
Alpha-amino acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
1,3-dicarbonyl compound
Benzenoid
Pyrimidine
Primary aromatic amine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Secondary amine
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Carbonyl group
Aldehyde
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.36 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	2.75	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	224.34 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	126.95 m³·mol⁻¹	ChemAxon
Polarizability	46.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0257781

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13295075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18548295

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid (CFc000237305)

MOL for CFc000237305 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid)

3D MOL for CFc000237305 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid)

3D SDF for CFc000237305 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid)

3D-SDF for CFc000237305 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid)

PDB for CFc000237305 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid)

3D PDB for CFc000237305 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid)

SMILES for CFc000237305 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid)

INCHI for CFc000237305 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid)

Structure for CFc000237305 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid)

3D Structure for CFc000237305 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-formylpentanedioic acid)