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131865-80-0 | Adenosine, 2-(3-phenylpropoxy)-
CAS No: 131865-80-0 Catalog No: AG000ZUS MDL No:
Product Description
Catalog Number:
AG000ZUS
Chemical Name:
Adenosine, 2-(3-phenylpropoxy)-
CAS Number:
131865-80-0
Molecular Formula:
C19H23N5O5
Molecular Weight:
401.4164
IUPAC Name:
(2R,3R,4S,5R)-2-[6-amino-2-(3-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C19H23N5O5/c20-16-13-17(24(10-21-13)18-15(27)14(26)12(9-25)29-18)23-19(22-16)28-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,25-27H,4,7-9H2,(H2,20,22,23)/t12-,14-,15-,18-/m1/s1
InChI Key:
UDWLAWJOABGYPL-SCFUHWHPSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(OCCCc1ccccc1)nc2N
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
401.17g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
401.423g/mol
Monoisotopic Mass:
401.17g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| 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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