ChemFOnt: Showing chemical card for 6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000141623)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:07 UTC

Chemfont ID

CFc000141623

Molecule Identification

Common Name

6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. Based on a literature review very few articles have been published on 6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₁₉N₅O₁₁

Average Molecular Weight

445.341

Monoisotopic Molecular Weight

445.108106452

IUPAC Name

6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C1=NC2=C(N=C1)N=C(NO)N=C2O

InChI Identifier

InChI=1S/C15H19N5O11/c21-2-4(22)9(30-14-8(25)6(23)7(24)10(31-14)13(27)28)3-1-16-11-5(17-3)12(26)19-15(18-11)20-29/h1,4,6-10,14,21-25,29H,2H2,(H,27,28)(H2,16,18,19,20,26)

InChI Key

GMJZNBOEQSDQGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Biopterins and derivatives

Alternative Parents

Substituents

Biopterin
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Arylhydroxamate
Beta-hydroxy acid
Hydroxypyrimidine
Oxane
Hydroxy acid
Monosaccharide
Pyrimidine
Pyrazine
Pyran
Heteroaromatic compound
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
N-organohydroxylamine
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Organonitrogen compound
Organooxygen 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	12.4 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	260.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.49 m³·mol⁻¹	ChemAxon
Polarizability	40.01 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

HMDB0161215

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 6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000141623)

MOL for CFc000141623 (6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000141623 (6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000141623 (6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000141623 (6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000141623 (6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000141623 (6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000141623 (6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000141623 (6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000141623 (6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000141623 (6-{2,3-dihydroxy-1-[4-hydroxy-2-(hydroxyamino)pteridin-6-yl]propoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)