ChemFOnt: Showing chemical card for 2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid (CFc000237536)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:58 UTC

Chemfont ID

CFc000237536

Molecule Identification

Common Name

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

Definition

2-[(4-{[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-methylidenepentanedioic 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-[(4-{[(4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-methylidenepentanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₀H₂₃N₇O₆

Average Molecular Weight

457.447

Monoisotopic Molecular Weight

457.170981489

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H23N7O6/c1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15/h2-5,12-13,22,24H,1,6-8H2,(H,25,28)(H,30,31)(H,32,33)(H4,21,23,26,27,29)

InChI Key

GFKCZHFKMGKIAQ-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
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
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary 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	0.15 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.4	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	2.84	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.27 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	125.96 m³·mol⁻¹	ChemAxon
Polarizability	45.22 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

HMDB0258012

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11232847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21889576

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-methylidenepentanedioic acid (CFc000237536)

MOL for CFc000237536 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid)

3D MOL for CFc000237536 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid)

3D SDF for CFc000237536 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid)

3D-SDF for CFc000237536 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid)

PDB for CFc000237536 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid)

3D PDB for CFc000237536 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid)

SMILES for CFc000237536 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid)

INCHI for CFc000237536 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid)

Structure for CFc000237536 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid)

3D Structure for CFc000237536 (2-[[4-[(2-Amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylidenepentanedioic acid)