ChemFOnt: Showing chemical card for [2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid (CFc000136771)

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

CFc000136771

Molecule Identification

Common Name

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

Definition

[2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on [2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}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-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonate	Generator
[2-(2,6-Dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulphonate	Generator
[2-(2,6-Dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₀H₁₄N₄O₁₅P₂S

Average Molecular Weight

524.24

Monoisotopic Molecular Weight

523.965160937

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H14N4O15P2S/c15-5-3(1-26-31(21,22)29-30(18,19)20)27-9(6(5)28-32(23,24)25)14-2-11-4-7(14)12-10(17)13-8(4)16/h2-3,5-6,9,15H,1H2,(H,21,22)(H2,18,19,20)(H,23,24,25)(H2,12,13,16,17)

InChI Key

DWCQWTWCMXCWRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Xanthine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Alkaloid or derivatives
Purine
Hydroxypyrimidine
Monoalkyl phosphate
Sugar acid
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Sulfuric acid ester
Pyrimidine
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Heteroaromatic compound
Tetrahydrofuran
Organic sulfuric acid or derivatives
Imidazole
Azole
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic oxide
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	6.99 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-3.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	0.072	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	290.41 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.14 m³·mol⁻¹	ChemAxon
Polarizability	39.99 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

HMDB0156363

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-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid (CFc000136771)

MOL for CFc000136771 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000136771 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000136771 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000136771 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000136771 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000136771 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000136771 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000136771 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000136771 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000136771 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy(phosphonooxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)