ChemFOnt: Showing chemical card for [2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid (CFc000136775)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:32 UTC

Chemfont ID

CFc000136775

Molecule Identification

Common Name

[2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid

Definition

[2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review very few articles have been published on [2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-(2,6-Dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonate	Generator
[2-(2,6-Dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulphonate	Generator
[2-(2,6-Dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₀H₁₃N₄O₁₂PS

Average Molecular Weight

444.26

Monoisotopic Molecular Weight

443.998830047

IUPAC Name

[2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid

Traditional Name

[2-(2,6-dihydroxypurin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(C1OS(O)(=O)=O)N1C=NC2=C1N=C(O)N=C2O

InChI Identifier

InChI=1S/C10H13N4O12PS/c15-5-3(1-24-27(18,19)20)25-9(6(5)26-28(21,22)23)14-2-11-4-7(14)12-10(17)13-8(4)16/h2-3,5-6,9,15H,1H2,(H2,18,19,20)(H,21,22,23)(H2,12,13,16,17)

InChI Key

KSTZFRPITAAGQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Xanthine
Pentose monosaccharide
Monosaccharide phosphate
Imidazopyrimidine
Alkaloid or derivatives
Purine
Hydroxypyrimidine
Monoalkyl phosphate
Sugar acid
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Pyrimidine
Organic phosphoric acid derivative
Alkyl sulfate
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Alkyl phosphate
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Organic sulfuric acid or derivatives
Azole
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen 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	5.95 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-3.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	0.051	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	243.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.27 m³·mol⁻¹	ChemAxon
Polarizability	35.15 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

HMDB0156367

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 [2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid (CFc000136775)

MOL for CFc000136775 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000136775 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000136775 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000136775 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000136775 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000136775 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000136775 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000136775 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000136775 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000136775 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)