ChemFOnt: Showing chemical card for {2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid (CFc000161751)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:15 UTC

Chemfont ID

CFc000161751

Molecule Identification

Common Name

{2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid

Definition

{2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review very few articles have been published on {2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonate	Generator
{2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulphonate	Generator
{2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulphonic acid	Generator

Chemical Formula

C₁₂H₂₀N₂O₁₀S

Average Molecular Weight

384.36

Monoisotopic Molecular Weight

384.083866026

IUPAC Name

{2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid

Traditional Name

2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)CC1=NC(=CN=C1)C(OS(O)(=O)=O)C(O)C(O)CO

InChI Identifier

InChI=1S/C12H20N2O10S/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)12(24-25(21,22)23)11(20)10(19)5-16/h2-3,8-12,15-20H,1,4-5H2,(H,21,22,23)

InChI Key

JBIACFAYWLYVJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazines

Alternative Parents

Substituents

Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyrazine
Heteroaromatic compound
Organic sulfuric acid or derivatives
Secondary alcohol
Azacycle
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	19.2 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-6.6	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	0.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	210.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	78.91 m³·mol⁻¹	ChemAxon
Polarizability	34.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0181343

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 {2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid (CFc000161751)

MOL for CFc000161751 ({2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid)

3D MOL for CFc000161751 ({2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid)

3D SDF for CFc000161751 ({2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid)

3D-SDF for CFc000161751 ({2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid)

PDB for CFc000161751 ({2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid)

3D PDB for CFc000161751 ({2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid)

SMILES for CFc000161751 ({2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid)

INCHI for CFc000161751 ({2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid)

Structure for CFc000161751 ({2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid)

3D Structure for CFc000161751 ({2,3,4-trihydroxy-1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butoxy}sulfonic acid)