ChemFOnt: Showing chemical card for [4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid (CFc000136728)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:28 UTC

Chemfont ID

CFc000136728

Molecule Identification

Common Name

[4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid

Definition

[4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on [4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4-Hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonate	Generator
[4-Hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulphonate	Generator
[4-Hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₉H₁₃N₂O₁₂PS

Average Molecular Weight

404.24

Monoisotopic Molecular Weight

403.992682039

IUPAC Name

[4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid

Traditional Name

[4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-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=CC(O)=NC1=O

InChI Identifier

InChI=1S/C9H13N2O12PS/c12-5-1-2-11(9(14)10-5)8-7(23-25(18,19)20)6(13)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H,10,12,14)(H2,15,16,17)(H,18,19,20)

InChI Key

AFCJMHWSCASFSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside monophosphates. These are pyrimidine ribobucleotides with monophosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside monophosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside monophosphate
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Pyrimidone
Hydroxypyrimidine
Sugar acid
Monoalkyl phosphate
Alkyl phosphate
Sulfuric acid ester
Alkyl sulfate
Phosphoric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic phosphoric acid derivative
Monosaccharide
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	26.2 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.9	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.75 m³·mol⁻¹	ChemAxon
Polarizability	31.75 Å³	ChemAxon
Number of Rings	2	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

HMDB0156320

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-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid (CFc000136728)

MOL for CFc000136728 ([4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000136728 ([4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000136728 ([4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000136728 ([4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000136728 ([4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000136728 ([4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000136728 ([4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000136728 ([4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000136728 ([4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000136728 ([4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-[(phosphonooxy)methyl]oxolan-3-yl]oxidanesulfonic acid)