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1333204-94-6

1333204-94-6 structural image
Product Name: Entecavir Impurity
Formula: C12H15N5O3
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form White to off white powder
Solubility Slightly soluble (2.4 mg/mL at pH 7.9, 25 °C)
LogP -0.8
pH pH = 7.9 in a saturated solution of water at 25 °C
Other Experimental Properties White to off-white powder, mp: >220 °C. Specific optical rotation: +35 deg at 25 °C/D (c = 0.38 in water). Solubility in water: 2.4 mg/mL. pH of saturated solution in water is 7.9 at 25 °C /Entecavir monohydrate/

COMPUTED DESCRIPTORS

Molecular Weight 277.28 g/mol
XLogP3 -1.3
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 2
Exact Mass 277.11748936 g/mol
Monoisotopic Mass 277.11748936 g/mol
Topological Polar Surface Area 126 Ų
Heavy Atom Count 20
Formal Charge 0
Complexity 480
Isotope Atom Count 0
Defined Atom Stereocenter Count 3
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Entecavir (anhydrous) is guanine substituted at the 9 position by a 4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl group. A synthetic analogue of 2'-deoxyguanosine, it is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. Entecavir is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. It is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It is a member of 2-aminopurines, an oxopurine, a primary alcohol and a secondary alcohol.