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141345-10-0 | Adenosine, 2-(3-cyclopentyl-1-propynyl)- (9CI)
CAS No: 141345-10-0 Catalog No: AG001G9O MDL No:
Product Description
Catalog Number:
AG001G9O
Chemical Name:
Adenosine, 2-(3-cyclopentyl-1-propynyl)- (9CI)
CAS Number:
141345-10-0
Molecular Formula:
C18H23N5O4
Molecular Weight:
373.4063
IUPAC Name:
(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclopentylprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
InChI:
InChI=1S/C18H23N5O4/c19-16-13-17(22-12(21-16)7-3-6-10-4-1-2-5-10)23(9-20-13)18-15(26)14(25)11(8-24)27-18/h9-11,14-15,18,24-26H,1-2,4-6,8H2,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
InChI Key:
ACTXLGWFGGOOKX-XKLVTHTNSA-N
SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#CCC1CCCC1)nc2N
Properties
Complexity:
589
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
373.175g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
373.413g/mol
Monoisotopic Mass:
373.175g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Design, synthesis, and evaluation of novel A2A adenosine receptor agonists. | Journal of medicinal chemistry 20010215 |
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