ChemFOnt: Showing chemical card for N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid (CFc000164453)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:08 UTC

Chemfont ID

CFc000164453

Molecule Identification

Common Name

N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid

Definition

N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic 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 N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidate	Generator
N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulphooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidate	Generator
N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulphooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid	Generator

Chemical Formula

C₈H₁₅N₃O₈S

Average Molecular Weight

313.28

Monoisotopic Molecular Weight

313.057985629

IUPAC Name

N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid

Traditional Name

N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(NC(=N)CN=CO)C(O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C8H15N3O8S/c9-5(1-10-3-13)11-8-6(14)7(4(2-12)18-8)19-20(15,16)17/h3-4,6-8,12,14H,1-2H2,(H2,9,11)(H,10,13)(H,15,16,17)

InChI Key

FYDCWEIWXGLRMG-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
Organic sulfuric acid or derivatives
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amidine
Carboximidic acid
Carboximidamide
Carboxylic acid amidine
Organonitrogen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organopnictogen 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	4.43 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	6.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.36 m³·mol⁻¹	ChemAxon
Polarizability	27.67 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

HMDB0184165

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 N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid (CFc000164453)

MOL for CFc000164453 (N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

3D MOL for CFc000164453 (N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

3D SDF for CFc000164453 (N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

3D-SDF for CFc000164453 (N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

PDB for CFc000164453 (N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

3D PDB for CFc000164453 (N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

SMILES for CFc000164453 (N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

INCHI for CFc000164453 (N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

Structure for CFc000164453 (N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

3D Structure for CFc000164453 (N-({N-[3-hydroxy-5-(hydroxymethyl)-4-(sulfooxy)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)