Key Documents

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

Name: 7-(3-Bromo-4-methoxybenzyl)-1-ethyl-8-(((1R,2R)-2-hydroxycyclopentyl)amino)-3-(2-hydroxyethyl)-3,7-dihydro-1H-purine-2,6-dione
Brand: ALDRICH

Synonym(s):

Aryl halide chemistry informer library compound X12

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About This Item

Empirical Formula (Hill Notation):

C₂₂H₂₈BrN₅O₅

CAS Number:

569351-91-3

Molecular Weight:

522.39

MDL number:

MFCD31807142

UNSPSC Code:

12352101

NACRES:

NA.22

Form:

powder or crystals

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Properties

form

powder or crystals

functional group

bromo, hydroxyl

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

Description

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

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

Disclaimer

Not Fully Tested.

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

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