ChemFOnt: Showing chemical card for 2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid (CFc000135715)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:49 UTC

Chemfont ID

CFc000135715

Molecule Identification

Common Name

2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid

Definition

2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units. Based on a literature review very few articles have been published on 2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioate	Generator

Chemical Formula

C₂₅H₂₇N₇O₁₂

Average Molecular Weight

617.528

Monoisotopic Molecular Weight

617.171769337

IUPAC Name

2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid

Traditional Name

2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(NC2=NC3=C(N=C(CNC4=CC=C(C=C4)C(=O)NC(CCC(O)=O)C(O)=O)C=N3)C(O)=N2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C25H27N7O12/c33-13(34)6-5-12(23(40)41)29-20(38)9-1-3-10(4-2-9)26-7-11-8-27-19-14(28-11)21(39)31-25(30-19)32-22-17(37)15(35)16(36)18(44-22)24(42)43/h1-4,8,12,15-18,22,26,35-37H,5-7H2,(H,29,38)(H,33,34)(H,40,41)(H,42,43)(H2,27,30,31,32,39)

InChI Key

GSQPDLFFWGFPKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Folic acids

Alternative Parents

Substituents

Folic acid
Glutamic acid or derivatives
1-n-glucuronide
N-glucuronide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Hippuric acid or derivatives
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
Aminobenzamide
Alpha-amino acid or derivatives
Aminobenzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzamide
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Aminopyrimidine
Hydroxypyrimidine
Beta-hydroxy acid
Aralkylamine
Secondary aliphatic/aromatic amine
Pyrimidine
Pyrazine
Pyran
Oxane
Monosaccharide
Hydroxy acid
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Polyol
Secondary amine
Azacycle
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.95 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-2.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	2.38	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	306.77 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	145.28 m³·mol⁻¹	ChemAxon
Polarizability	59.64 Å³	ChemAxon
Number of Rings	4	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

HMDB0155307

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid (CFc000135715)

MOL for CFc000135715 (2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid)

3D MOL for CFc000135715 (2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid)

3D SDF for CFc000135715 (2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid)

3D-SDF for CFc000135715 (2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid)

PDB for CFc000135715 (2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid)

3D PDB for CFc000135715 (2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid)

SMILES for CFc000135715 (2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid)

INCHI for CFc000135715 (2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid)

Structure for CFc000135715 (2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid)

3D Structure for CFc000135715 (2-({4-[({2-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)amino]-4-hydroxypteridin-6-yl}methyl)amino]phenyl}formamido)pentanedioic acid)