ChemFOnt: Showing chemical card for ({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid (CFc000135360)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:15 UTC

Chemfont ID

CFc000135360

Molecule Identification

Common Name

({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid

Definition

({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)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-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonate	Generator

Chemical Formula

C₁₀H₁₄N₅O₈P

Average Molecular Weight

363.223

Monoisotopic Molecular Weight

363.057999429

IUPAC Name

({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid

Traditional Name

{3,4-dihydroxy-5-[6-(hydroxyamino)purin-9-yl]oxolan-2-yl}methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

ONC1=C2N=CN(C3OC(COP(O)(O)=O)C(O)C3O)C2=NC=N1

InChI Identifier

InChI=1S/C10H14N5O8P/c16-6-4(1-22-24(19,20)21)23-10(7(6)17)15-3-13-5-8(14-18)11-2-12-9(5)15/h2-4,6-7,10,16-18H,1H2,(H,11,12,14)(H2,19,20,21)

InChI Key

PZNPNORRBNSOIM-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
Monosaccharide phosphate
Imidazopyrimidine
Purine
Arylhydroxamate
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Imidazole
Tetrahydrofuran
Azole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Azacycle
Organoheterocyclic compound
Oxacycle
N-organohydroxylamine
Organonitrogen compound
Alcohol
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.19 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	2.86	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.36 m³·mol⁻¹	ChemAxon
Polarizability	30.87 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	No	ChemAxon

External Links

HMDB ID

HMDB0154952

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for ({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid (CFc000135360)

MOL for CFc000135360 (({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid)

3D MOL for CFc000135360 (({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid)

3D SDF for CFc000135360 (({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid)

3D-SDF for CFc000135360 (({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid)

PDB for CFc000135360 (({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid)

3D PDB for CFc000135360 (({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid)

SMILES for CFc000135360 (({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid)

INCHI for CFc000135360 (({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid)

Structure for CFc000135360 (({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid)

3D Structure for CFc000135360 (({3,4-dihydroxy-5-[6-(hydroxyamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphonic acid)