ChemFOnt: Showing chemical card for ({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid (CFc000136702)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:25 UTC

Chemfont ID

CFc000136702

Molecule Identification

Common Name

({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid

Definition

({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on ({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonate	Generator
({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulphonate	Generator
({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₀H₁₄N₂O₉S

Average Molecular Weight

338.29

Monoisotopic Molecular Weight

338.042001213

IUPAC Name

({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid

Traditional Name

{4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(CC1O)N1C=C(COS(O)(=O)=O)C(O)=NC1=O

InChI Identifier

InChI=1S/C10H14N2O9S/c13-3-7-6(14)1-8(21-7)12-2-5(4-20-22(17,18)19)9(15)11-10(12)16/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H,17,18,19)

InChI Key

UNAJTBYYVKZEGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2'-deoxyribonucleosides

Direct Parent

Pyrimidine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside
Pyrimidone
Hydroxypyrimidine
Hydropyrimidine
Pyrimidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
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	8.04 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	166.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.5 m³·mol⁻¹	ChemAxon
Polarizability	29.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0156294

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-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid (CFc000136702)

MOL for CFc000136702 (({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid)

3D MOL for CFc000136702 (({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid)

3D SDF for CFc000136702 (({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid)

3D-SDF for CFc000136702 (({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid)

PDB for CFc000136702 (({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid)

3D PDB for CFc000136702 (({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid)

SMILES for CFc000136702 (({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid)

INCHI for CFc000136702 (({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid)

Structure for CFc000136702 (({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid)

3D Structure for CFc000136702 (({4-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}methoxy)sulfonic acid)