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Abacavir Carboxylate

Abacavir Carboxylate structure

CAS No:
384380-52-3
Formula:
C14H16N6O2
Chemical Name:
Abacavir Carboxylate
Synonyms:
abacavir carboxylate;abacavir 5"-carboxylate;5"-oxoabacavir;UNII-FO2D75G53I;abacavir carboxylic acid;abacavir 5"-carboxylic acid;FO2D75G53I;(1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-carboxylic Acid;(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-ene-1-carboxylic acid;2269W93
Categories:
Analytical Chemistry > Standard

Description

Off-White Solid

Abacavir 5'-carboxylic acid is a monocarboxylic acid oxidation product of abacavir, in which the C-5' hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5'-glucuronide, CHEBI:64189). It has a role as a metabolite. It derives from an abacavir.

Abacavir Carboxylate Basic Attributes

Molecular Weight：

300.31584

Exact Mass：

300.133

UNII：

FO2D75G53I

DSSTox ID：

DTXSID40718879

Characteristics

PSA：

119

XLogP3：

Melting Point：

208-210°C (dec.)

Storage Conditions：

Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Abacavir Carboxylate Use and Manufacturing

A major metabolite of Abacavir

Computed Properties

Molecular Weight:300.32
XLogP3:1
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:4
Exact Mass:300.13347377
Monoisotopic Mass:300.13347377
Topological Polar Surface Area:119
Heavy Atom Count:22
Complexity:482
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes