ChemFOnt: Showing chemical card for 3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid (CFc000140009)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:53 UTC

Chemfont ID

CFc000140009

Molecule Identification

Common Name

3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid

Definition

3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on 3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoate	Generator
3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulphooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoate	Generator
3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulphooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid	Generator

Chemical Formula

C₉H₁₆N₂O₁₀S

Average Molecular Weight

344.29

Monoisotopic Molecular Weight

344.052565897

IUPAC Name

3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid

Traditional Name

3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(OS(O)(=O)=O)C1O)N(CCC(O)=O)C(O)=N

InChI Identifier

InChI=1S/C9H16N2O10S/c10-9(16)11(2-1-5(13)14)8-7(21-22(17,18)19)6(15)4(3-12)20-8/h4,6-8,12,15H,1-3H2,(H2,10,16)(H,13,14)(H,17,18,19)

InChI Key

OPZNWVVSTISAJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Isourea
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidamide
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Alcohol
Organonitrogen compound
Imine
Organic nitrogen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	8.05 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	5.94	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	76.75 m³·mol⁻¹	ChemAxon
Polarizability	29.44 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

HMDB0159601

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 3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid (CFc000140009)

MOL for CFc000140009 (3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

3D MOL for CFc000140009 (3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

3D SDF for CFc000140009 (3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

3D-SDF for CFc000140009 (3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

PDB for CFc000140009 (3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

3D PDB for CFc000140009 (3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

SMILES for CFc000140009 (3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

INCHI for CFc000140009 (3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

Structure for CFc000140009 (3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

3D Structure for CFc000140009 (3-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)