ChemFOnt: Showing chemical card for Phosphoaminophosphonic acid-adenylate ester (CFc000227890)

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

CFc000227890

Molecule Identification

Common Name

Phosphoaminophosphonic acid-adenylate ester

Definition

Phosphoaminophosphonic acid-adenylate 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 Phosphoaminophosphonic acid-adenylate ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phosphoaminophosphonate-adenylate ester	Generator
Phosphoaminophosphonic acid-adenylic acid ester	Generator

Chemical Formula

C₁₀H₁₇N₆O₁₂P₃

Average Molecular Weight

506.197

Monoisotopic Molecular Weight

506.011731005

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)

InChI Key

PVKSNHVPLWYQGJ-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
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Monosaccharide
Pyrimidine
Imidolactam
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Oxacycle
Azacycle
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
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	4.17 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-6.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-9.5	ChemAxon
pKa (Strongest Basic)	3.43	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	281.93 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	97.76 m³·mol⁻¹	ChemAxon
Polarizability	39.9 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

HMDB0248355

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4795

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Phosphoaminophosphonic acid-adenylate ester (CFc000227890)

MOL for CFc000227890 (Phosphoaminophosphonic acid-adenylate ester)

3D MOL for CFc000227890 (Phosphoaminophosphonic acid-adenylate ester)

3D SDF for CFc000227890 (Phosphoaminophosphonic acid-adenylate ester)

3D-SDF for CFc000227890 (Phosphoaminophosphonic acid-adenylate ester)

PDB for CFc000227890 (Phosphoaminophosphonic acid-adenylate ester)

3D PDB for CFc000227890 (Phosphoaminophosphonic acid-adenylate ester)

SMILES for CFc000227890 (Phosphoaminophosphonic acid-adenylate ester)

INCHI for CFc000227890 (Phosphoaminophosphonic acid-adenylate ester)

Structure for CFc000227890 (Phosphoaminophosphonic acid-adenylate ester)

3D Structure for CFc000227890 (Phosphoaminophosphonic acid-adenylate ester)