ChemFOnt: Showing chemical card for Phosphoaminophosphonic acid-guanylate ester (CFc000232505)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:44 UTC

Chemfont ID

CFc000232505

Molecule Identification

Common Name

Phosphoaminophosphonic acid-guanylate ester

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({[({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}amino)phosphonate	Generator

Chemical Formula

C₁₀H₁₇N₆O₁₃P₃

Average Molecular Weight

522.196

Monoisotopic Molecular Weight

522.006645625

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C2=C(N1)N(C=N2)C1OC(COP(O)(=O)OP(O)(=O)NP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)

InChI Key

UQABYHGXWYXDTK-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-oxopurine
Hypoxanthine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Pyrimidone
Alkyl phosphate
Pyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
1,2-diol
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Primary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
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	10.5 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-3.9	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.34	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	297.61 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.76 m³·mol⁻¹	ChemAxon
Polarizability	40.63 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

HMDB0252977

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1822

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Phosphoaminophosphonic acid-guanylate ester (CFc000232505)

MOL for CFc000232505 (Phosphoaminophosphonic acid-guanylate ester)

3D MOL for CFc000232505 (Phosphoaminophosphonic acid-guanylate ester)

3D SDF for CFc000232505 (Phosphoaminophosphonic acid-guanylate ester)

3D-SDF for CFc000232505 (Phosphoaminophosphonic acid-guanylate ester)

PDB for CFc000232505 (Phosphoaminophosphonic acid-guanylate ester)

3D PDB for CFc000232505 (Phosphoaminophosphonic acid-guanylate ester)

SMILES for CFc000232505 (Phosphoaminophosphonic acid-guanylate ester)

INCHI for CFc000232505 (Phosphoaminophosphonic acid-guanylate ester)

Structure for CFc000232505 (Phosphoaminophosphonic acid-guanylate ester)

3D Structure for CFc000232505 (Phosphoaminophosphonic acid-guanylate ester)