ChemFOnt: Showing chemical card for N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid (CFc000136237)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:39 UTC

Chemfont ID

CFc000136237

Molecule Identification

Common Name

N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid

Definition

2-(Acetylamino)-2-Deoxy-6-O-Sulfo-alpha-D-Glucopyranose belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on 2-(Acetylamino)-2-Deoxy-6-O-Sulfo-alpha-D-Glucopyranose.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Acetylamino)-2-deoxy-6-O-sulfO-a-D-glucopyranose	Generator
2-(Acetylamino)-2-deoxy-6-O-sulfO-α-D-glucopyranose	Generator
2-(Acetylamino)-2-deoxy-6-O-sulphO-a-D-glucopyranose	Generator
2-(Acetylamino)-2-deoxy-6-O-sulphO-alpha-D-glucopyranose	Generator
2-(Acetylamino)-2-deoxy-6-O-sulphO-α-D-glucopyranose	Generator

Chemical Formula

C₈H₁₅NO₉S

Average Molecular Weight

301.27

Monoisotopic Molecular Weight

301.046752241

IUPAC Name

N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid

Traditional Name

N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(O)OC(COS(O)(=O)=O)C(O)C1O

InChI Identifier

InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)

InChI Key

WJFVEEAIYIOATH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Monosaccharide sulfate
Monosaccharide
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Acetamide
Organic sulfuric acid or derivatives
1,2-diol
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	31.1 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.8	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	0.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.54 m³·mol⁻¹	ChemAxon
Polarizability	26.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244937

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4367480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5195972

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid (CFc000136237)

MOL for CFc000136237 (N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid)

3D MOL for CFc000136237 (N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid)

3D SDF for CFc000136237 (N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid)

3D-SDF for CFc000136237 (N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid)

PDB for CFc000136237 (N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid)

3D PDB for CFc000136237 (N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid)

SMILES for CFc000136237 (N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid)

INCHI for CFc000136237 (N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid)

Structure for CFc000136237 (N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid)

3D Structure for CFc000136237 (N-{2,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-3-yl}ethanimidic acid)