ChemFOnt: Showing chemical card for [(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid (CFc000237535)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:58 UTC

Chemfont ID

CFc000237535

Molecule Identification

Common Name

[(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid

Definition

[(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid, also known as fluoro({[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinate, 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 [(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinate	Generator
Fluoro({[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinate	HMDB

Chemical Formula

C₉H₁₂FN₂O₇P

Average Molecular Weight

310.174

Monoisotopic Molecular Weight

310.036615895

IUPAC Name

{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphinoyl fluoride

Traditional Name

[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphinoyl fluoride

CAS Registry Number

Not Available

SMILES

OC1CC(OC1COP(O)(F)=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C9H12FN2O7P/c10-20(16,17)18-4-6-5(13)3-8(19-6)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,16,17)(H,11,14,15)

InChI Key

QYAKHWNNJJLYOP-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
Hydroxypyrimidine
Pyrimidone
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Oxolane
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.41 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-0.34	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.86 m³·mol⁻¹	ChemAxon
Polarizability	25.28 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

HMDB0258011

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

22257459

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid (CFc000237535)

MOL for CFc000237535 ([(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid)

3D MOL for CFc000237535 ([(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid)

3D SDF for CFc000237535 ([(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid)

3D-SDF for CFc000237535 ([(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid)

PDB for CFc000237535 ([(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid)

3D PDB for CFc000237535 ([(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid)

SMILES for CFc000237535 ([(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid)

INCHI for CFc000237535 ([(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid)

Structure for CFc000237535 ([(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid)

3D Structure for CFc000237535 ([(2R,3S,5R)-5-(2,4-Dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-fluorophosphinic acid)