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131865-79-7 | Adenosine, 2-(2-phenylethoxy)-
CAS No: 131865-79-7 Catalog No: AG000ZUT MDL No:
Product Description
Catalog Number:
AG000ZUT
Chemical Name:
Adenosine, 2-(2-phenylethoxy)-
CAS Number:
131865-79-7
Molecular Formula:
C18H21N5O5
Molecular Weight:
387.3898
IUPAC Name:
(2R,3R,4S,5R)-2-[6-amino-2-(2-phenylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C18H21N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
InChI Key:
LNJMSJMYTVMMGS-LSCFUAHRSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(OCCc1ccccc1)nc2N
Properties
Complexity:
511
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
387.154g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
387.396g/mol
Monoisotopic Mass:
387.154g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Probing distal regions of the A2B adenosine receptor by quantitative structure-activity relationship modeling of known and novel agonists. | Journal of medicinal chemistry 20080410 |
| Structure-activity relationships of 2,N(6),5'-substituted adenosine derivatives with potent activity at the A2B adenosine receptor. | Journal of medicinal chemistry 20070419 |
| Design, synthesis, and evaluation of novel A2A adenosine receptor agonists. | Journal of medicinal chemistry 20010215 |
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