ChemFOnt: Showing chemical card for x-Methyl folic acid (CFc000239429)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:29 UTC

Chemfont ID

CFc000239429

Molecule Identification

Common Name

x-Methyl folic acid

Definition

2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-5-methoxy-5-oxopentanoic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-5-methoxy-5-oxopentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-5-methoxy-5-oxopentanoate	Generator
2-[[4-[(2-Amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoate	Generator

Chemical Formula

C₂₀H₂₁N₇O₆

Average Molecular Weight

455.431

Monoisotopic Molecular Weight

455.155331424

IUPAC Name

2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-5-methoxy-5-oxopentanoic acid

Traditional Name

2-[(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-5-methoxy-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C20H21N7O6/c1-33-14(28)7-6-13(19(31)32)25-17(29)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)18(30)27-20(21)26-16/h2-5,9,13,22H,6-8H2,1H3,(H,25,29)(H,31,32)(H3,21,23,26,27,30)

InChI Key

BNZPKFAGFVCCMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid or derivatives
Hippuric acid
Pterin
Aminobenzamide
Aminobenzoic acid or derivatives
Pteridine
Benzamide
Benzoic acid or derivatives
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Aralkylamine
Fatty acid ester
Secondary aliphatic/aromatic amine
Fatty acid methyl ester
Aminopyrimidine
Pyrimidone
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Pyrimidine
Pyrazine
Vinylogous amide
Heteroaromatic compound
Methyl ester
Amino acid
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxylic acid
Organoheterocyclic compound
Azacycle
Secondary amine
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Primary amine
Organooxygen compound
Organonitrogen 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	0.051 g/L	ALOGPS
logP	0.09	ALOGPS
logP	-0.97	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	116.21 m³·mol⁻¹	ChemAxon
Polarizability	44.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0259913

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9909206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135531093

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for x-Methyl folic acid (CFc000239429)

MOL for CFc000239429 (x-Methyl folic acid)

3D MOL for CFc000239429 (x-Methyl folic acid)

3D SDF for CFc000239429 (x-Methyl folic acid)

3D-SDF for CFc000239429 (x-Methyl folic acid)

PDB for CFc000239429 (x-Methyl folic acid)

3D PDB for CFc000239429 (x-Methyl folic acid)

SMILES for CFc000239429 (x-Methyl folic acid)

INCHI for CFc000239429 (x-Methyl folic acid)

Structure for CFc000239429 (x-Methyl folic acid)

3D Structure for CFc000239429 (x-Methyl folic acid)