901747
7-(3-Bromo-4-methoxybenzyl)-1-ethyl-8-(((1R,2R)-2-hydroxycyclopentyl)amino)-3-(2-hydroxyethyl)-3,7-dihydro-1H-purine-2,6-dione
别名:
Aryl halide chemistry informer library compound X12
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关于此项目
经验公式（希尔记法）:
C22H28BrN5O5
化学文摘社编号:
分子量:
522.39
MDL number:
UNSPSC Code:
12352101
NACRES:
NA.22
Form:
powder or crystals
SMILES string
Brc1c(ccc(c1)C[n]2c3c(nc2NC4C(CCC4)O)N(C(=O)N(C3=O)CC)CCO)OC
InChI
1S/C22H28BrN5O5/c1-3-26-20(31)18-19(27(9-10-29)22(26)32)25-21(24-15-5-4-6-16(15)30)28(18)12-13-7-8-17(33-2)14(23)11-13/h7-8,11,15-16,29-30H,3-6,9-10,12H2,1-2H3,(H,24,25)
InChI key
RCJYGWGQCPDYSL-UHFFFAOYSA-N
form
powder or crystals
Application
This product is Informer compound X12 of the Aryl Halide Chemistry Informer Library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S.., Inc., Kenilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyze a reactions′s successes and shortcomings among different methods and various research teams. It may also be used to faciliate deeper method development for performance or utility.
Other Notes
Disclaimer
Not Fully Tested.
存储类别
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
Alexander Buitrago Santanilla et al.
Science (New York, N.Y.), 347(6217), 49-53 (2015-01-03)
At the forefront of new synthetic endeavors, such as drug discovery or natural product synthesis, large quantities of material are rarely available and timelines are tight. A miniaturized automation platform enabling high-throughput experimentation for synthetic route scouting to identify conditions
Peter S Kutchukian et al.
Chemical science, 7(4), 2604-2613 (2016-04-21)
Major new advances in synthetic chemistry methods are typically reported using simple, non-standardized reaction substrates, and reaction failures are rarely documented. This makes the evaluation and choice of a synthetic method difficult. We report a standardized complex molecule diagnostic approach
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