ChemFOnt: Showing chemical card for [4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid (CFc000165200)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:25 UTC

Chemfont ID

CFc000165200

Molecule Identification

Common Name

[4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid

Definition

[4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic 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. Based on a literature review very few articles have been published on [4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4-Hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonate	Generator
[4-Hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulphonate	Generator
[4-Hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₁H₁₄N₄O₈S

Average Molecular Weight

362.31

Monoisotopic Molecular Weight

362.053234601

IUPAC Name

[4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid

Traditional Name

[4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxopurin-9-yl)oxolan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CN1C=NC2=C(N=CN2C2OC(CO)C(O)C2OS(O)(=O)=O)C1=O

InChI Identifier

InChI=1S/C11H14N4O8S/c1-14-3-13-9-6(10(14)18)12-4-15(9)11-8(23-24(19,20)21)7(17)5(2-16)22-11/h3-5,7-8,11,16-17H,2H2,1H3,(H,19,20,21)

InChI Key

NTWLZQYLLYUNME-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
6-oxopurine
Hypoxanthine
Pentose monosaccharide
Purine
Imidazopyrimidine
Sugar acid
Pyrimidone
Sulfuric acid ester
Alkyl sulfate
Pyrimidine
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Organic sulfuric acid or derivatives
Vinylogous amide
Tetrahydrofuran
Lactam
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Primary alcohol
Organic oxygen compound
Organopnictogen 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	11.9 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-4.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	1.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	163.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.22 m³·mol⁻¹	ChemAxon
Polarizability	31.61 Å³	ChemAxon
Number of Rings	3	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

HMDB0184928

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 [4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid (CFc000165200)

MOL for CFc000165200 ([4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000165200 ([4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000165200 ([4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000165200 ([4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000165200 ([4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000165200 ([4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000165200 ([4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000165200 ([4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000165200 ([4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000165200 ([4-hydroxy-5-(hydroxymethyl)-2-(1-methyl-6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-3-yl]oxidanesulfonic acid)