ChemFOnt: Showing chemical card for {[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid (CFc000167798)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:02:00 UTC

Chemfont ID

CFc000167798

Molecule Identification

Common Name

{[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid

Definition

{[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-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. Based on a literature review very few articles have been published on {[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonate	Generator
{[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulphonate	Generator
{[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₁₁H₁₅N₅O₇S

Average Molecular Weight

361.33

Monoisotopic Molecular Weight

361.069219017

IUPAC Name

{[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid

Traditional Name

[3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CN1C=NC2=C(N=CN2C2OC(COS(O)(=O)=O)C(O)C2O)C1=N

InChI Identifier

InChI=1S/C11H15N5O7S/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H,19,20,21)

InChI Key

REAXCUXYEBTEHQ-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
Pentose monosaccharide
Monosaccharide sulfate
Imidazopyrimidine
Purine
Sugar acid
Monosaccharide
N-substituted imidazole
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Imidolactam
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Azole
Organic sulfuric acid or derivatives
Secondary alcohol
1,2-diol
Oxacycle
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Alcohol
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	4.74 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	2.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.09 m³·mol⁻¹	ChemAxon
Polarizability	32.97 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

HMDB0187534

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 {[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid (CFc000167798)

MOL for CFc000167798 ({[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid)

3D MOL for CFc000167798 ({[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid)

3D SDF for CFc000167798 ({[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid)

3D-SDF for CFc000167798 ({[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid)

PDB for CFc000167798 ({[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid)

3D PDB for CFc000167798 ({[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid)

SMILES for CFc000167798 ({[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid)

INCHI for CFc000167798 ({[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid)

Structure for CFc000167798 ({[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid)

3D Structure for CFc000167798 ({[3,4-dihydroxy-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid)