Showing chemical card for [(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid (CFc000139712)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:27 UTC

Chemfont ID

CFc000139712

Molecule Identification

Common Name

[(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid

Definition

[(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on [(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

OC1=NC=C(COS(O)(=O)=O)C(O)=N1

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INCHI for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

InChI=1S/C5H6N2O6S/c8-4-3(1-6-5(9)7-4)2-13-14(10,11)12/h1H,2H2,(H,10,11,12)(H2,6,7,8,9)

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Structure for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

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3D Structure for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

Synonyms

Value	Source
[(2,4-Dihydroxypyrimidin-5-yl)methoxy]sulfonate	Generator
[(2,4-Dihydroxypyrimidin-5-yl)methoxy]sulphonate	Generator
[(2,4-Dihydroxypyrimidin-5-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₅H₆N₂O₆S

Average Molecular Weight

222.17

Monoisotopic Molecular Weight

221.994657095

IUPAC Name

[(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid

Traditional Name

(2,4-dihydroxypyrimidin-5-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=NC=C(COS(O)(=O)=O)C(O)=N1

InChI Identifier

InChI=1S/C5H6N2O6S/c8-4-3(1-6-5(9)7-4)2-13-14(10,11)12/h1H,2H2,(H,10,11,12)(H2,6,7,8,9)

InChI Key

BGHXVOYNHVCLLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxypyrimidines. These are organic compounds containing a hydroxyl group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydroxypyrimidines

Alternative Parents

Sulfuric acid monoesters
Alkyl sulfates
Heteroaromatic compounds
Azacyclic compounds
Organopnictogen compounds
Organooxygen compounds
Organonitrogen compounds
Organic oxides
Hydrocarbon derivatives

Substituents

Hydroxypyrimidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
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	5.11 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.75 m³·mol⁻¹	ChemAxon
Polarizability	17.92 Å³	ChemAxon
Number of Rings	1	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

HMDB0159304

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 [(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid (CFc000139712)

MOL for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

3D MOL for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

3D SDF for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

3D-SDF for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

PDB for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

3D PDB for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

SMILES for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

INCHI for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

Structure for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)

3D Structure for CFc000139712 ([(2,4-dihydroxypyrimidin-5-yl)methoxy]sulfonic acid)