ChemFOnt: Showing chemical card for Deoxyaminopteroic acid (CFc000224389)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:50 UTC

Chemfont ID

CFc000224389

Molecule Identification

Common Name

Deoxyaminopteroic acid

Definition

Deoxyaminopteroic acid belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Based on a literature review very few articles have been published on Deoxyaminopteroic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Deoxyaminopteroate	Generator
2,4-Diamino-N(10)-methylpteroic acid	HMDB
2,4-Diamino-N10-methylpteroic acid	HMDB
4-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoic acid	HMDB
4-Amino-4-deoxy-N 10-methylpteroic acid	HMDB
4-Amino-4-deoxy-N-10-methylpteroic acid	HMDB
4-Amino-4-deoxy-N-10-methylpteroic acid hydrochloride (2:1)	HMDB
4-Deoxy-4-amino-N(10)-methylpteroic acid	HMDB
N-10-Methyl-4-deoxy-4-aminopteroate	HMDB

Chemical Formula

C₁₅H₁₅N₇O₂

Average Molecular Weight

325.332

Monoisotopic Molecular Weight

325.128722751

IUPAC Name

4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid

Traditional Name

4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid

CAS Registry Number

Not Available

SMILES

CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)

InChI Key

LWCXZSDKANNOAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Aminobenzoic acid
Aminobenzoic acid or derivatives
Pteridine
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aminopyrimidine
Aralkylamine
Monocyclic benzene moiety
Pyrazine
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Amino acid
Tertiary amine
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Amine
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen 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	0.28 g/L	ALOGPS
logP	0.61	ALOGPS
logP	0.89	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	1.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.12 m³·mol⁻¹	ChemAxon
Polarizability	33.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244853

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72441

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Deoxyaminopteroic acid (CFc000224389)

MOL for CFc000224389 (Deoxyaminopteroic acid)

3D MOL for CFc000224389 (Deoxyaminopteroic acid)

3D SDF for CFc000224389 (Deoxyaminopteroic acid)

3D-SDF for CFc000224389 (Deoxyaminopteroic acid)

PDB for CFc000224389 (Deoxyaminopteroic acid)

3D PDB for CFc000224389 (Deoxyaminopteroic acid)

SMILES for CFc000224389 (Deoxyaminopteroic acid)

INCHI for CFc000224389 (Deoxyaminopteroic acid)

Structure for CFc000224389 (Deoxyaminopteroic acid)

3D Structure for CFc000224389 (Deoxyaminopteroic acid)