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141018-30-6 | β-D-Ribofuranuronamide, 1-[6-amino-2-(1-hexyn-1-yl)-9H-purin-9-yl]-1-deoxy-N-ethyl-
CAS No: 141018-30-6 Catalog No: AG001FQY MDL No:
Product Description
Catalog Number:
AG001FQY
Chemical Name:
β-D-Ribofuranuronamide, 1-[6-amino-2-(1-hexyn-1-yl)-9H-purin-9-yl]-1-deoxy-N-ethyl-
CAS Number:
141018-30-6
Molecular Formula:
C18H24N6O4
Molecular Weight:
388.4210
IUPAC Name:
(2S,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
InChI:
InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
InChI Key:
FDEACFAXFCKCHZ-MOROJQBDSA-N
SMILES:
CCCCC#Cc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(=O)NCC
Properties
Complexity:
622
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
388.186g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
388.428g/mol
Monoisotopic Mass:
388.186g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| Antimalarial screening via large-scale purification of Plasmodium falciparum Ca2+-ATPase 6 and in vitro studies. | The FEBS journal 20131101 |
| Pharmacological characterization of novel adenosine ligands in recombinant and native human A2B receptors. | Biochemical pharmacology 20051125 |
| N(6)-alkyl-2-alkynyl derivatives of adenosine as potent and selective agonists at the human adenosine A(3) receptor and a starting point for searching A(2B) ligands. | Journal of medicinal chemistry 20020718 |
| Differences in the order of potency for agonists but not antagonists at human and rat adenosine A2A receptors. | Biochemical pharmacology 19990101 |
| Mechanism and pressor relevance of the short-term cardiovascular and renin excitatory actions of the selective A2A-adenosine receptor agonists. | Journal of cardiovascular pharmacology 19970901 |
| Characterization of human A2A adenosine receptors with the antagonist radioligand [3H]-SCH 58261. | British journal of pharmacology 19970501 |
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