ChemFOnt: Showing chemical card for [4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid (CFc000160598)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:49:17 UTC

Chemfont ID

CFc000160598

Molecule Identification

Common Name

[4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid

Definition

[4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)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-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4-Hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonate	Generator
[4-Hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulphonate	Generator
[4-Hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₂₁N₅O₉S

Average Molecular Weight

447.42

Monoisotopic Molecular Weight

447.10599845

IUPAC Name

[4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid

Traditional Name

[4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1OS(O)(=O)=O)N1C=NC2=C(NCC=C(CO)CO)N=CN=C12

InChI Identifier

InChI=1S/C15H21N5O9S/c21-3-8(4-22)1-2-16-13-10-14(18-6-17-13)20(7-19-10)15-11(24)12(9(5-23)28-15)29-30(25,26)27/h1,6-7,9,11-12,15,21-24H,2-5H2,(H,16,17,18)(H,25,26,27)

InChI Key

LQBJNHGCBWXQBT-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
6-alkylaminopurine
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
6-aminopurine
Purine
Imidazopyrimidine
Sugar acid
Secondary aliphatic/aromatic amine
Aminopyrimidine
Imidolactam
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyrimidine
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Organic sulfuric acid or derivatives
Imidazole
Azole
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	4.97 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-6.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	101.35 m³·mol⁻¹	ChemAxon
Polarizability	42.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0180190

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-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid (CFc000160598)

MOL for CFc000160598 ([4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000160598 ([4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000160598 ([4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000160598 ([4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000160598 ([4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000160598 ([4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000160598 ([4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000160598 ([4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000160598 ([4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000160598 ([4-hydroxy-5-(6-{[4-hydroxy-3-(hydroxymethyl)but-2-en-1-yl]amino}-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid)