Home > Compound List > Compound details
20125-39-7 molecular structure
click picture or here to close

2-(hydroxymethyl)-5-{6-[(2-phenylethyl)amino]-9H-purin-9-yl}oxolane-3,4-diol

ChemBase ID: 134415
Molecular Formular: C18H21N5O4
Molecular Mass: 371.39044
Monoisotopic Mass: 371.15935418
SMILES and InChIs

SMILES:
c1ccc(cc1)CCNc1c2c(ncn1)n(cn2)C1C(C(C(O1)CO)O)O
Canonical SMILES:
OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCCc1ccccc1
InChI:
InChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)
InChIKey:
LGZYEDZSPHLISU-UHFFFAOYSA-N

Cite this record

CBID:134415 http://www.chembase.cn/molecule-134415.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-5-{6-[(2-phenylethyl)amino]-9H-purin-9-yl}oxolane-3,4-diol
IUPAC Traditional name
adenosine,6N-2-phenylethyl
Synonyms
N6-(2-Phenylethyl)adenosine
CAS Number
20125-39-7
MDL Number
MFCD00055128
PubChem SID
162228691
24898349
PubChem CID
4398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.4539995  H Acceptors
H Donor LogD (pH = 5.5) 0.13372114 
LogD (pH = 7.4) 0.22260815  Log P 0.22387454 
Molar Refractivity 98.0566 cm3 Polarizability 37.620228 Å3
Polar Surface Area 125.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
0.1 M NaOH: soluble expand Show data source
ethanol: moderately soluble expand Show data source
H2O: very slightly soluble expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... ADORA1(134) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P107 external link
Biochem/physiol Actions
Selective A1 adenosine receptor agonist.
Sigma Aldrich - P2673 external link
Biochem/physiol Actions
Selective A1 adenosine receptor agonist.
Application
N6-(2-Phenylethyl)adenosine is an adenosine analogue that upon phosphorylation may be used to study the cystic fibrosis transmembrane conductance regulator (G551D-CFTR). N6-(2-Phenylethyl)adenosine is used to study the effects of adenosine analogues on adenosine receptor functions.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle