ChemFOnt: Showing chemical card for {[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid (CFc000139999)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:52 UTC

Chemfont ID

CFc000139999

Molecule Identification

Common Name

{[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid

Definition

{[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic 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-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonate	Generator
{[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulphonate	Generator
{[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₉H₁₄N₂O₉S

Average Molecular Weight

326.28

Monoisotopic Molecular Weight

326.042001213

IUPAC Name

{[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid

Traditional Name

[3,4-dihydroxy-5-(4-hydroxy-2-oxo-5,6-dihydropyrimidin-1-yl)oxolan-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC1COS(O)(=O)=O)N1CCC(O)=NC1=O

InChI Identifier

InChI=1S/C9H14N2O9S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H,16,17,18)

InChI Key

VVKOBDJJEYOQIW-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 sulfate
Pyrimidone
Sugar acid
Hydropyrimidine
1,2,5,6-tetrahydropyrimidine
Monosaccharide
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Tetrahydrofuran
Organic sulfuric acid or derivatives
1,2-diol
Secondary alcohol
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	30 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-4.1	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	166.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.66 m³·mol⁻¹	ChemAxon
Polarizability	28.08 Å³	ChemAxon
Number of Rings	2	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

HMDB0159591

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

73998422

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid (CFc000139999)

MOL for CFc000139999 ({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid)

3D MOL for CFc000139999 ({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid)

3D SDF for CFc000139999 ({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid)

3D-SDF for CFc000139999 ({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid)

PDB for CFc000139999 ({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid)

3D PDB for CFc000139999 ({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid)

SMILES for CFc000139999 ({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid)

INCHI for CFc000139999 ({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid)

Structure for CFc000139999 ({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid)

3D Structure for CFc000139999 ({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2,5,6-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}sulfonic acid)