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1134156-31-2 | Adenosine, 5'-O-[(4-cyanophenyl)methyl]-8-[[(3,4-dichlorophenyl)methyl]amino]-
CAS No: 1134156-31-2 Catalog No: AG0008HL MDL No:MFCD18086892
Product Description
Catalog Number:
AG0008HL
Chemical Name:
Adenosine, 5'-O-[(4-cyanophenyl)methyl]-8-[[(3,4-dichlorophenyl)methyl]amino]-
CAS Number:
1134156-31-2
Molecular Formula:
C25H23Cl2N7O4
Molecular Weight:
556.4006
MDL Number:
MFCD18086892
IUPAC Name:
4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile
InChI:
InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
InChI Key:
ZXGGCBQORXDVTE-UMCMBGNQSA-N
SMILES:
N#Cc1ccc(cc1)COC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(NCc2ccc(c(c2)Cl)Cl)nc2c1ncnc2N
Properties
Complexity:
831
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
555.119g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
556.404g/mol
Monoisotopic Mass:
555.119g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Osteoblasts activate the Nrf2 signalling pathway in response to arsenic trioxide treatment. | The international journal of biochemistry & cell biology 20161001 |
| The nuclear factor erythroid 2-like 2 activator, tert-butylhydroquinone, improves cognitive performance in mice after mild traumatic brain injury. | Neuroscience 20121025 |
| Adenosine-derived inhibitors of 78 kDa glucose regulated protein (Grp78) ATPase: insights into isoform selectivity. | Journal of medicinal chemistry 20110623 |
| ATPases as drug targets: insights from heat shock proteins 70 and 90. | Journal of medicinal chemistry 20101028 |
| A novel, small molecule inhibitor of Hsc70/Hsp70 potentiates Hsp90 inhibitor induced apoptosis in HCT116 colon carcinoma cells. | Cancer chemotherapy and pharmacology 20100801 |
| Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design. | Journal of medicinal chemistry 20090326 |
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