ChemFOnt: Showing chemical card for 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid (CFc000139995)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:51 UTC

Chemfont ID

CFc000139995

Molecule Identification

Common Name

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

Definition

3-{[3,4-dihydroxy-5-(hydroxymethyl)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-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoate	Generator

Chemical Formula

C₉H₁₆N₂O₇

Average Molecular Weight

264.234

Monoisotopic Molecular Weight

264.095750863

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H16N2O7/c10-9(17)11(2-1-5(13)14)8-7(16)6(15)4(3-12)18-8/h4,6-8,12,15-16H,1-3H2,(H2,10,17)(H,13,14)

InChI Key

ZUVPPXZIBGRLCU-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
Pentose monosaccharide
Monosaccharide
Tetrahydrofuran
Isourea
Secondary alcohol
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboximidamide
Alcohol
Organopnictogen compound
Imine
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Organic nitrogen 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	9.41 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	6.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	154.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.75 m³·mol⁻¹	ChemAxon
Polarizability	23.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0159587

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-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid (CFc000139995)

MOL for CFc000139995 (3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

3D MOL for CFc000139995 (3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

3D SDF for CFc000139995 (3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

3D-SDF for CFc000139995 (3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

PDB for CFc000139995 (3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

3D PDB for CFc000139995 (3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

SMILES for CFc000139995 (3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

INCHI for CFc000139995 (3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

Structure for CFc000139995 (3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)

3D Structure for CFc000139995 (3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](C-hydroxycarbonimidoyl)amino}propanoic acid)