ChemFOnt: Showing chemical card for N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid (CFc000163578)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:31 UTC

Chemfont ID

CFc000163578

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidate	Generator

Chemical Formula

C₈H₁₅N₃O₅

Average Molecular Weight

233.224

Monoisotopic Molecular Weight

233.101170595

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(NC(=N)CN=CO)C(O)C1O

InChI Identifier

InChI=1S/C8H15N3O5/c9-5(1-10-3-13)11-8-7(15)6(14)4(2-12)16-8/h3-4,6-8,12,14-15H,1-2H2,(H2,9,11)(H,10,13)

InChI Key

OUHOLYCSOXIBBO-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
Secondary alcohol
Amidine
Carboxylic acid amidine
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Organoheterocyclic compound
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Organic nitrogen compound
Organopnictogen compound
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	2.46 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-4.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.4	ChemAxon
pKa (Strongest Basic)	6.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.37 m³·mol⁻¹	ChemAxon
Polarizability	22.14 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

HMDB0183173

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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid (CFc000163578)

MOL for CFc000163578 (N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

3D MOL for CFc000163578 (N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

3D SDF for CFc000163578 (N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

3D-SDF for CFc000163578 (N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

PDB for CFc000163578 (N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

3D PDB for CFc000163578 (N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

SMILES for CFc000163578 (N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

INCHI for CFc000163578 (N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

Structure for CFc000163578 (N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)

3D Structure for CFc000163578 (N-({N-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamimidoyl}methyl)carboximidic acid)