ChemFOnt: Showing chemical card for o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine (CFc000237626)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:08 UTC

Chemfont ID

CFc000237626

Molecule Identification

Common Name

o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine

Definition

o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3,4-Bis(acetyloxy)-5-{6-[(3-hydroxyphenyl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl acetic acid	HMDB

Chemical Formula

C₂₂H₂₃N₅O₈

Average Molecular Weight

485.453

Monoisotopic Molecular Weight

485.154662721

IUPAC Name

[3,4-bis(acetyloxy)-5-{6-[(3-hydroxyphenyl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl acetate

Traditional Name

[3,4-bis(acetyloxy)-5-{6-[(3-hydroxyphenyl)amino]purin-9-yl}oxolan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(C(OC(C)=O)C1OC(C)=O)N1C=NC2=C1N=CN=C2NC1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C22H23N5O8/c1-11(28)32-8-16-18(33-12(2)29)19(34-13(3)30)22(35-16)27-10-25-17-20(23-9-24-21(17)27)26-14-5-4-6-15(31)7-14/h4-7,9-10,16,18-19,22,31H,8H2,1-3H3,(H,23,24,26)

InChI Key

IUDLPZTURGVXEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
N-glycosyl compound
Glycosyl compound
6-aminopurine
Tricarboxylic acid or derivatives
Purine
Imidazopyrimidine
M-aminophenol
Aniline or substituted anilines
Aminophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aminopyrimidine
Imidolactam
Benzenoid
Pyrimidine
N-substituted imidazole
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.44 g/L	ALOGPS
logP	1.92	ALOGPS
logP	1.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	2.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	163.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	116.42 m³·mol⁻¹	ChemAxon
Polarizability	47.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0258102

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

68004488

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine (CFc000237626)

MOL for CFc000237626 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

3D MOL for CFc000237626 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

3D SDF for CFc000237626 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

3D-SDF for CFc000237626 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

PDB for CFc000237626 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

3D PDB for CFc000237626 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

SMILES for CFc000237626 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

INCHI for CFc000237626 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

Structure for CFc000237626 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)

3D Structure for CFc000237626 (o2',o3',o5'-Tri-acetyl-n6-(3-hydroxyphenyl)adenosine)