ChemFOnt: Showing chemical card for Phosphomethylphosphonic acid adenosyl ester (CFc000227540)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:41 UTC

Chemfont ID

CFc000227540

Molecule Identification

Common Name

Phosphomethylphosphonic acid adenosyl ester

Definition

Phosphomethylphosphonic acid adenosyl ester belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review very few articles have been published on Phosphomethylphosphonic acid adenosyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phosphomethylphosphonate adenosyl ester	Generator

Chemical Formula

C₁₁H₁₇N₅O₉P₂

Average Molecular Weight

425.231

Monoisotopic Molecular Weight

425.050151143

IUPAC Name

[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid

Traditional Name

{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}methylphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)CP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)

InChI Key

OLCWZBFDIYXLAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Bisphosphonate
Imidazopyrimidine
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Phosphonic acid ester
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Imidazole
Organophosphonic acid derivative
Organophosphonic acid
Heteroaromatic compound
Secondary alcohol
1,2-diol
Azacycle
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organophosphorus compound
Amine
Alcohol
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.36 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-5.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.98	ChemAxon
pKa (Strongest Basic)	3.93	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	223.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.3 m³·mol⁻¹	ChemAxon
Polarizability	35.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0248005

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4798

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Phosphomethylphosphonic acid adenosyl ester (CFc000227540)

MOL for CFc000227540 (Phosphomethylphosphonic acid adenosyl ester)

3D MOL for CFc000227540 (Phosphomethylphosphonic acid adenosyl ester)

3D SDF for CFc000227540 (Phosphomethylphosphonic acid adenosyl ester)

3D-SDF for CFc000227540 (Phosphomethylphosphonic acid adenosyl ester)

PDB for CFc000227540 (Phosphomethylphosphonic acid adenosyl ester)

3D PDB for CFc000227540 (Phosphomethylphosphonic acid adenosyl ester)

SMILES for CFc000227540 (Phosphomethylphosphonic acid adenosyl ester)

INCHI for CFc000227540 (Phosphomethylphosphonic acid adenosyl ester)

Structure for CFc000227540 (Phosphomethylphosphonic acid adenosyl ester)

3D Structure for CFc000227540 (Phosphomethylphosphonic acid adenosyl ester)