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666816-98-4

666816-98-4 structural image
Product Name: 8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
Formula: C10H9BrN4O2
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COMPUTED DESCRIPTORS

Molecular Weight 297.11 g/mol
XLogP3 1.1
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 1
Exact Mass 295.99089 g/mol
Monoisotopic Mass 295.99089 g/mol
Topological Polar Surface Area 67.2 Ų
Heavy Atom Count 17
Formal Charge 0
Complexity 427
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

Description

8-bromo-7-(but-2-ynyl)-3-methyl-1H-purine-2,6(3H,7H)-dione is an intermediate for the synthesis of linagliptin, it can be used in pharmaceutical research.

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