ChemFOnt: Showing chemical card for (4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid (CFc000136708)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:26 UTC

Chemfont ID

CFc000136708

Molecule Identification

Common Name

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

Definition

(4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Based on a literature review very few articles have been published on (4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-Hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonate	Generator
(4-Hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulphonate	Generator
(4-Hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₅H₁₃O₁₇P₃S

Average Molecular Weight

470.12

Monoisotopic Molecular Weight

469.908631127

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(OP(O)(=O)OP(O)(O)=O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C5H13O17P3S/c6-3-2(1-18-23(7,8)9)19-5(4(3)21-26(15,16)17)20-25(13,14)22-24(10,11)12/h2-6H,1H2,(H,13,14)(H2,7,8,9)(H2,10,11,12)(H,15,16,17)

InChI Key

UWMYBVKOTMUUDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Monosaccharide phosphate
Organic pyrophosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Alkyl phosphate
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Organic oxide
Alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.53 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	-4.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	273.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.57 m³·mol⁻¹	ChemAxon
Polarizability	32.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0156300

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-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid (CFc000136708)

MOL for CFc000136708 ((4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

3D MOL for CFc000136708 ((4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

3D SDF for CFc000136708 ((4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000136708 ((4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

PDB for CFc000136708 ((4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

3D PDB for CFc000136708 ((4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

SMILES for CFc000136708 ((4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

INCHI for CFc000136708 ((4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

Structure for CFc000136708 ((4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

3D Structure for CFc000136708 ((4-hydroxy-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-[(phosphonooxy)methyl]oxolan-3-yl)oxidanesulfonic acid)