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901747

Sigma-Aldrich

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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About This Item

经验公式（希尔记法）:
C22H28BrN5O5
CAS号:
569351-91-3
分子量:
522.39
MDL编号:
MFCD31807142
UNSPSC代码:
12352101
NACRES:
NA.22

表单

powder or crystals

SMILES字符串

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

相关类别

应用

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.

注意

Not Fully Tested.

其他说明

1.Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613

2.Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

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储存分类代码

11 - Combustible Solids

WGK

WGK 3

闪点(°F)

Not applicable

闪点(°C)

Not applicable

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分析证书(COA)

Lot/Batch Number
MKCH1955

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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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