ChemFOnt: Showing chemical card for {[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid (CFc000136779)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:33 UTC

Chemfont ID

CFc000136779

Molecule Identification

Common Name

{[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid

Definition

{[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. {[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonate	Generator
{[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulphonate	Generator
{[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₁₀H₁₂N₄O₉S

Average Molecular Weight

364.29

Monoisotopic Molecular Weight

364.032499156

IUPAC Name

{[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid

Traditional Name

[5-(2,6-dihydroxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C(COS(O)(=O)=O)OC(C1O)N1C=NC2=C1N=C(O)N=C2O

InChI Identifier

InChI=1S/C10H12N4O9S/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20,21)(H2,12,13,17,18)

InChI Key

RWROQXPPCBNMHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
Xanthine
6-oxopurine
Monosaccharide sulfate
Purinone
Pentose monosaccharide
Imidazopyrimidine
Purine
Alkaloid or derivatives
Sugar acid
Pyrimidone
Sulfuric acid ester
Alkyl sulfate
Monosaccharide
Pyrimidine
N-substituted imidazole
Sulfuric acid monoester
Sulfate-ester
Azole
Imidazole
Heteroaromatic compound
Organic sulfuric acid or derivatives
Vinylogous amide
Tetrahydrofuran
Lactam
1,2-diol
Urea
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.1 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	0.081	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.39 m³·mol⁻¹	ChemAxon
Polarizability	31.18 Å³	ChemAxon
Number of Rings	3	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

HMDB0156371

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

20299979

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid (CFc000136779)

MOL for CFc000136779 ({[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

3D MOL for CFc000136779 ({[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

3D SDF for CFc000136779 ({[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

3D-SDF for CFc000136779 ({[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

PDB for CFc000136779 ({[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

3D PDB for CFc000136779 ({[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

SMILES for CFc000136779 ({[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

INCHI for CFc000136779 ({[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

Structure for CFc000136779 ({[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)

3D Structure for CFc000136779 ({[5-(2,6-dihydroxy-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonic acid)