ChemFOnt: Showing chemical card for Phosphomethylphosphonic acid adenylate ester (CFc000227889)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:20 UTC

Chemfont ID

CFc000227889

Molecule Identification

Common Name

Phosphomethylphosphonic acid adenylate ester

Definition

Phosphomethylphosphonic acid adenylate ester belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a small amount of articles have been published on Phosphomethylphosphonic acid adenylate ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phosphomethylphosphonate adenylate ester	Generator
Phosphomethylphosphonic acid adenylic acid ester	Generator

Chemical Formula

C₁₁H₁₈N₅O₁₂P₃

Average Molecular Weight

505.209

Monoisotopic Molecular Weight

505.016482034

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)

InChI Key

UFZTZBNSLXELAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Aralkylamine
Azole
Isoxazole
Heteroaromatic compound
Amino acid
Lactam
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:34018 )

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	4.45 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-6.3	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.38	ChemAxon
pKa (Strongest Basic)	4.02	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	269.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.17 m³·mol⁻¹	ChemAxon
Polarizability	40.43 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

HMDB0248354

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4799

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Phosphomethylphosphonic acid adenylate ester (CFc000227889)

MOL for CFc000227889 (Phosphomethylphosphonic acid adenylate ester)

3D MOL for CFc000227889 (Phosphomethylphosphonic acid adenylate ester)

3D SDF for CFc000227889 (Phosphomethylphosphonic acid adenylate ester)

3D-SDF for CFc000227889 (Phosphomethylphosphonic acid adenylate ester)

PDB for CFc000227889 (Phosphomethylphosphonic acid adenylate ester)

3D PDB for CFc000227889 (Phosphomethylphosphonic acid adenylate ester)

SMILES for CFc000227889 (Phosphomethylphosphonic acid adenylate ester)

INCHI for CFc000227889 (Phosphomethylphosphonic acid adenylate ester)

Structure for CFc000227889 (Phosphomethylphosphonic acid adenylate ester)

3D Structure for CFc000227889 (Phosphomethylphosphonic acid adenylate ester)