ChemFOnt: Showing chemical card for {4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid (CFc000145500)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:22 UTC

Chemfont ID

CFc000145500

Molecule Identification

Common Name

{4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid

Definition

{4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on {4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonate	Generator
{4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulphinylmethyl)oxolan-3-yl}oxidanesulphonate	Generator
{4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulphinylmethyl)oxolan-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₁H₁₅N₅O₈S₂

Average Molecular Weight

409.39

Monoisotopic Molecular Weight

409.036204811

IUPAC Name

{4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid

Traditional Name

{4-hydroxy-5-[6-(hydroxyamino)purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CS(=O)CC1OC(C(O)C1OS(O)(=O)=O)N1C=NC2=C(NO)N=CN=C12

InChI Identifier

InChI=1S/C11H15N5O8S2/c1-25(19)2-5-8(24-26(20,21)22)7(17)11(23-5)16-4-14-6-9(15-18)12-3-13-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,15)(H,20,21,22)

InChI Key

BFWQKNLHYIOUEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Imidazopyrimidine
Purine
Arylhydroxamate
Monosaccharide
N-substituted imidazole
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Imidolactam
Sulfuric acid ester
Alkyl sulfate
Azole
Imidazole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Sulfoxide
Azacycle
Oxacycle
Sulfinyl compound
Organoheterocyclic compound
N-organohydroxylamine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur 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	6.61 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-5.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	2.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.02 m³·mol⁻¹	ChemAxon
Polarizability	36.36 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0165092

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-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid (CFc000145500)

MOL for CFc000145500 ({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid)

3D MOL for CFc000145500 ({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid)

3D SDF for CFc000145500 ({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000145500 ({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid)

PDB for CFc000145500 ({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid)

3D PDB for CFc000145500 ({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid)

SMILES for CFc000145500 ({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid)

INCHI for CFc000145500 ({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid)

Structure for CFc000145500 ({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid)

3D Structure for CFc000145500 ({4-hydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]-2-(methanesulfinylmethyl)oxolan-3-yl}oxidanesulfonic acid)