(2s)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid (CED0143301)

Record Information

Version

1.0

Creation Date

2026-08-21 22:22:28 UTC

Update Date

2026-08-21 22:22:28 UTC

Accession Number

CHEM205709

Identification

Common Name

(2s)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid

Class

Small Molecule

Description

(2s)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This organic compound has the chemical formula C22H25N7O5 and an average molecular weight of 467.50 g/mol. It is recorded as being found in or released from three sources related to household cleaning and consumer products, specifically pipe accessories, tobacco product cases, and other smoking requisites.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₅N₇O₅

Average Molecular Mass

467.500 g/mol

Monoisotopic Mass

467.192 g/mol

CAS Registry Number

80576-83-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1

InChI Key

FSIRXIHZBIXHKT-MHTVFEQDSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3826.0	Log mg/kg	[2200:6800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Dihydrofolate reductase	P00381	Lactobacillus casei	Predicted (SEA)	2.80257
Click to view 3D structure	Dihydrofolate reductase	P00375	Mus musculus	Predicted (SEA)	1.24559
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	5.83869
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	7.00643
Click to view 3D structure	Proton-coupled folate transporter	Q96NT5	Humans	Predicted (SEA)	1.71268
Click to view 3D structure	Folate receptor alpha	P15328	Humans	Predicted (SEA)	1.79053
Click to view 3D structure	Reduced folate transporter	P41440	Humans	Predicted (SEA)	1.86838
Click to view 3D structure	Dihydrofolate reductase	P00378	Gallus gallus	Predicted (SEA)	4.35956
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q07422	Toxoplasma gondii	Predicted (SEA)	12.0666
Click to view 3D structure	Thymidylate synthase	P04818	Humans	Predicted (SEA)	6.85073
Click to view 3D structure	Dihydrofolate reductase	P16184	Pneumocystis carinii	Predicted (SEA)	9.88685
Click to view 3D structure	Dihydrofolate reductase	Q920D2	Rattus norvegicus	Predicted (SEA)	13.0787
Click to view 3D structure	Solute carrier organic anion transporter family member 1A3	P70502	Rattus norvegicus	Predicted (SEA)	1.32344
Click to view 3D structure	Thymidylate synthase	C3SWJ7	Escherichia coli	Predicted (SEA)	4.67095
Click to view 3D structure	Bifunctional purine biosynthesis protein ATIC	P31939	Humans	Predicted (SEA)	2.72472
Click to view 3D structure	Folate receptor beta	P14207	Humans	Predicted (SEA)	2.95827
Click to view 3D structure	Thymidylate synthase	P00469	Lactobacillus casei	Predicted (SEA)	6.61718
Click to view 3D structure	Trifunctional purine biosynthetic protein adenosine-3	P22102	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	Folylpolyglutamate synthase, mitochondrial	Q05932	Humans	Predicted (SEA)	2.02408
Click to view 3D structure	Dihydrofolate reductase	P00380	Enterococcus faecium	Predicted (SEA)	4.12601
Click to view 3D structure	Bifunctional purine biosynthesis protein ATIC	Q9CWJ9	Mus musculus	Predicted (SEA)	2.95827
Click to view 3D structure	Trifunctional purine biosynthetic protein adenosine-3	Q64737	Mus musculus	Predicted (SEA)	4.7488
Click to view 3D structure	Folylpolyglutamate synthase, mitochondrial	P48760	Mus musculus	Predicted (SEA)	3.19182
Click to view 3D structure	Dihydrofolate synthase/folylpolyglutamate synthase	P08192	Escherichia coli (strain K12)	Predicted (SEA)	1.63483
Click to view 3D structure	Thymidylate synthase	P07607	Mus musculus	Predicted (SEA)	7.08428