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2-(hydroxymethyl)-5-{6-[(2-phenylethyl)amino]-9H-purin-9-yl}oxolane-3,4-diol
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ChemBase ID:
134415
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Molecular Formular:
C18H21N5O4
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Molecular Mass:
371.39044
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Monoisotopic Mass:
371.15935418
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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
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Cite this record
CBID:134415 http://www.chembase.cn/molecule-134415.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(hydroxymethyl)-5-{6-[(2-phenylethyl)amino]-9H-purin-9-yl}oxolane-3,4-diol
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IUPAC Traditional name
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adenosine,6N-2-phenylethyl
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Synonyms
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N6-(2-Phenylethyl)adenosine
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.4539995
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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0.13372114
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LogD (pH = 7.4)
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0.22260815
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Log P
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0.22387454
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Molar Refractivity
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98.0566 cm3
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Polarizability
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37.620228 Å3
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Polar Surface Area
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125.55 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
P107
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Biochem/physiol Actions Selective A1 adenosine receptor agonist. |
Sigma Aldrich -
P2673
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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. |
PATENTS
PATENTS
PubChem Patent
Google Patent