ChemFOnt: Showing chemical card for [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid (CFc000229773)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:46 UTC

Chemfont ID

CFc000229773

Molecule Identification

Common Name

[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid

Definition

[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinate	Generator

Chemical Formula

C₈H₁₅N₃O₉P₂

Average Molecular Weight

359.168

Monoisotopic Molecular Weight

359.028353071

IUPAC Name

{[({[1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

Traditional Name

({[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl(hydroxy)phosphoryl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(CC(CO)OCP(O)(=O)OP(O)(O)=O)C=C1

InChI Identifier

InChI=1S/C8H15N3O9P2/c9-7-1-2-11(8(13)10-7)3-6(4-12)19-5-21(14,15)20-22(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H2,9,10,13)(H2,16,17,18)

InChI Key

SZWFTLGNTAKMDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Aminopyrimidine
Pyrimidone
Hydropyrimidine
Organic phosphoric acid derivative
Imidolactam
Organophosphonic acid
Organophosphonic acid derivative
Heteroaromatic compound
Azacycle
Primary alcohol
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
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	10.9 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.82	ChemAxon
pKa (Strongest Basic)	1.09	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	71.3 m³·mol⁻¹	ChemAxon
Polarizability	28.37 Å³	ChemAxon
Number of Rings	1	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

HMDB0250239

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8581571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10406133

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid (CFc000229773)

MOL for CFc000229773 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

3D MOL for CFc000229773 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

3D SDF for CFc000229773 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

3D-SDF for CFc000229773 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

PDB for CFc000229773 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

3D PDB for CFc000229773 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

SMILES for CFc000229773 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

INCHI for CFc000229773 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

Structure for CFc000229773 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)

3D Structure for CFc000229773 ([(2S)-1-(4-Amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-phosphonooxyphosphinic acid)