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20125-39-7 molecular structure
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(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(2-phenylethyl)amino]-9H-purin-9-yl}oxolane-3,4-diol

ChemBase ID: 103991
Molecular Formular: C18H21N5O4
Molecular Mass: 371.39044
Monoisotopic Mass: 371.15935418
SMILES and InChIs

SMILES:
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCc3ccccc3)ncnc12
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)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)/t12-,14-,15-,18-/m1/s1
InChIKey:
LGZYEDZSPHLISU-SCFUHWHPSA-N

Cite this record

CBID:103991 http://www.chembase.cn/molecule-103991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(2-phenylethyl)amino]-9H-purin-9-yl}oxolane-3,4-diol
IUPAC Traditional name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(2-phenylethyl)amino]purin-9-yl}oxolane-3,4-diol
Synonyms
N6-(2-PHENYLETHYL)-ADENOSINE
CAS Number
20125-39-7
PubChem SID
162090738
PubChem CID
9929340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02153793 external link Add to cart Please log in.
Data Source Data ID
PubChem 9929340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.4539995  H Acceptors
H Donor LogD (pH = 5.5) 0.13369192 
LogD (pH = 7.4) 0.2226077  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

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02153793 external link
A1 adenosine receptor agonist

REFERENCES

REFERENCES

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PATENTS

PATENTS

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