ChemFOnt: Showing chemical card for (4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid (CFc000139796)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:34 UTC

Chemfont ID

CFc000139796

Molecule Identification

Common Name

(4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid

Definition

(4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidine glycosides. These are nucleosides or derivatives thereof that consist of a pyazolo[3,2-d]pyrimidine ring system that is N-glycosidically linked to a ribose or deoxyribose. They bear the sugar moiety on the pyrimidine part of the molecule. Based on a literature review very few articles have been published on (4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-Hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-D]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonate	Generator
(4-Hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-D]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulphonate	Generator
(4-Hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-D]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₁₀H₁₂N₄O₈S

Average Molecular Weight

348.29

Monoisotopic Molecular Weight

348.037584536

IUPAC Name

(4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid

Traditional Name

[4-hydroxy-2-(hydroxymethyl)-5-{4-hydroxypyrazolo[3,4-d]pyrimidin-1-yl}oxolan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1OS(O)(=O)=O)N1N=CC2=C1N=CN=C2O

InChI Identifier

InChI=1S/C10H12N4O8S/c15-2-5-7(22-23(18,19)20)6(16)10(21-5)14-8-4(1-13-14)9(17)12-3-11-8/h1,3,5-7,10,15-16H,2H2,(H,11,12,17)(H,18,19,20)

InChI Key

PSYMUFZONJCJND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidine glycosides. These are nucleosides or derivatives thereof that consist of a pyazolo[3,2-d]pyrimidine ring system that is N-glycosidically linked to a ribose or deoxyribose. They bear the sugar moiety on the pyrimidine part of the molecule.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrazolo[3,4-d]pyrimidine glycosides

Sub Class

Not Available

Direct Parent

Pyrazolo[3,4-d]pyrimidine glycosides

Alternative Parents

Substituents

Pyrazolo[3,4-d]pyrimidine glycoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Pyrazolo[3,4-d]pyrimidine
Pyrazolopyrimidine
Hydroxypyrimidine
Monosaccharide
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Azole
Organic sulfuric acid or derivatives
Pyrazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxide
Organooxygen compound
Organonitrogen 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	9.73 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	0.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	177.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.89 m³·mol⁻¹	ChemAxon
Polarizability	29.87 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

HMDB0159388

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-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid (CFc000139796)

MOL for CFc000139796 ((4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid)

3D MOL for CFc000139796 ((4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid)

3D SDF for CFc000139796 ((4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000139796 ((4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid)

PDB for CFc000139796 ((4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid)

3D PDB for CFc000139796 ((4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid)

SMILES for CFc000139796 ((4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid)

INCHI for CFc000139796 ((4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid)

Structure for CFc000139796 ((4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid)

3D Structure for CFc000139796 ((4-hydroxy-5-{4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic acid)