ChemFOnt: Showing chemical card for {[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid (CFc000141841)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:25 UTC

Chemfont ID

CFc000141841

Molecule Identification

Common Name

{[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid

Definition

{[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others. Based on a literature review very few articles have been published on {[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonate	Generator
{[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulphonate	Generator
{[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₉H₁₂N₂O₉S

Average Molecular Weight

324.26

Monoisotopic Molecular Weight

324.026351148

IUPAC Name

{[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid

Traditional Name

[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C(COS(O)(=O)=O)OC(C1O)C1=CN=C(O)N=C1O

InChI Identifier

InChI=1S/C9H12N2O9S/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,16,17,18)(H2,10,11,14,15)

InChI Key

YILMARJKLSKIBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Nucleoside and nucleotide analogues

Sub Class

Not Available

Direct Parent

Nucleoside and nucleotide analogues

Alternative Parents

Substituents

C-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Monosaccharide sulfate
Sugar acid
Hydroxypyrimidine
Monosaccharide
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Heteroaromatic compound
Tetrahydrofuran
Organic sulfuric acid or derivatives
1,2-diol
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	23.8 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.09 m³·mol⁻¹	ChemAxon
Polarizability	27.51 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

HMDB0161433

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 {[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid (CFc000141841)

MOL for CFc000141841 ({[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

3D MOL for CFc000141841 ({[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

3D SDF for CFc000141841 ({[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

3D-SDF for CFc000141841 ({[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

PDB for CFc000141841 ({[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

3D PDB for CFc000141841 ({[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

SMILES for CFc000141841 ({[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

INCHI for CFc000141841 ({[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

Structure for CFc000141841 ({[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

3D Structure for CFc000141841 ({[5-(2,4-dihydroxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)