ChemFOnt: Showing chemical card for [2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid (CFc000136767)

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

CFc000136767

Molecule Identification

Common Name

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

Definition

[2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate 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({[hydroxy(phosphonooxy)phosphoryl]oxy})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({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonate	Generator
[2-(2,6-Dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulphonate	Generator
[2-(2,6-Dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₀H₁₅N₄O₁₈P₃S

Average Molecular Weight

604.22

Monoisotopic Molecular Weight

603.931491827

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H15N4O18P3S/c15-5-3(1-28-34(21,22)32-35(23,24)31-33(18,19)20)29-9(6(5)30-36(25,26)27)14-2-11-4-7(14)12-10(17)13-8(4)16/h2-3,5-6,9,15H,1H2,(H,21,22)(H,23,24)(H2,18,19,20)(H,25,26,27)(H2,12,13,16,17)

InChI Key

AQKQFQCVINJICB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate 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 triphosphates

Alternative Parents

Substituents

Purine ribonucleoside triphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Xanthine
Monosaccharide phosphate
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
Pyrimidine
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Organic sulfuric acid or derivatives
Azole
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen 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	6.44 g/L	ALOGPS
logP	0.08	ALOGPS
logP	-4.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	0.02	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	336.94 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.01 m³·mol⁻¹	ChemAxon
Polarizability	44.46 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

HMDB0156359

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({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid (CFc000136767)

MOL for CFc000136767 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000136767 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000136767 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000136767 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000136767 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000136767 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000136767 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000136767 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000136767 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000136767 ([2-(2,6-dihydroxy-9H-purin-9-yl)-4-hydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxidanesulfonic acid)