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131865-88-8 | Adenosine, 2-[2-(4-chlorophenyl)ethoxy]-
CAS No: 131865-88-8 Catalog No: AG000ZUR MDL No:
Product Description
Catalog Number:
AG000ZUR
Chemical Name:
Adenosine, 2-[2-(4-chlorophenyl)ethoxy]-
CAS Number:
131865-88-8
Molecular Formula:
C18H20ClN5O5
Molecular Weight:
421.8349
IUPAC Name:
(2R,3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1
InChI Key:
WUCQGGOGHZRELS-LSCFUAHRSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(OCCc1ccc(cc1)Cl)nc2N
UNII:
2OT4KAG5JL
Properties
Complexity:
543
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
421.115g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
421.838g/mol
Monoisotopic Mass:
421.115g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Adenosine A2A receptor as a drug discovery target. | Journal of medicinal chemistry 20140508 |
| Evaluation of molecular modeling of agonist binding in light of the crystallographic structure of an agonist-bound A₂A adenosine receptor. | Journal of medicinal chemistry 20120112 |
| Adenosine A(2A) receptors play a role in the pathogenesis of hepatic cirrhosis. | British journal of pharmacology 20060801 |
| Adenosine A2A receptor occupancy stimulates expression of proteins involved in reverse cholesterol transport and inhibits foam cell formation in macrophages. | Journal of leukocyte biology 20040901 |
| Adenosine A2A receptor agonists promote more rapid wound healing than recombinant human platelet-derived growth factor (Becaplermin gel). | Inflammation 20020201 |
| Design, synthesis, and evaluation of novel A2A adenosine receptor agonists. | Journal of medicinal chemistry 20010215 |
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