ChemFOnt: Showing chemical card for 2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid (CFc000226180)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:13 UTC

Chemfont ID

CFc000226180

Molecule Identification

Common Name

2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid

Definition

2-[(4-{[(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-[(4-{[(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(4-{[(4-hydroxy-2-imino-1,2,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate	Generator

Chemical Formula

C₁₉H₂₁N₇O₆

Average Molecular Weight

443.42

Monoisotopic Molecular Weight

443.155331424

IUPAC Name

2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Traditional Name

dihydrofolate

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)=N2)N1

InChI Identifier

InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)

InChI Key

OZRNSSUDZOLUSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Thioether
Sulfenyl compound
Dialkylthioether
Amine
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.14 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1.8	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	2.09	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	207.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	120.99 m³·mol⁻¹	ChemAxon
Polarizability	44.3 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

HMDB0246644

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

641

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135402025

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-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid (CFc000226180)

MOL for CFc000226180 (2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid)

3D MOL for CFc000226180 (2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid)

3D SDF for CFc000226180 (2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid)

3D-SDF for CFc000226180 (2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid)

PDB for CFc000226180 (2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid)

3D PDB for CFc000226180 (2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid)

SMILES for CFc000226180 (2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid)

INCHI for CFc000226180 (2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid)

Structure for CFc000226180 (2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid)

3D Structure for CFc000226180 (2-(4-(((2-Amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid)