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Abacavir 5''-b-D-glucuronide

CAT: 0862-GC2122-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0862-GC2122-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
384329-76-4
Purity
98.00%
Molecular Formula
C20H26N6O7
Molecular Weight
462.46
Storage Conditions
-20°C
Hazardous Class
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Chemical Information

Abacavir 5'-beta-D-glucuronide

Abacavir 5'-glucuronide is a glucosiduronic acid derivative formed by linkage of beta-D-glucosiduronic acid with the 5'-oxygen of abacavir. One of the two major metabolites of abacavir in humans (the other is the 5'-carboxylic acid, CHEBI:64192). It has a role as a metabolite. It is functionally related to an abacavir.

CAS Number384329-76-4
PubChem CID29969962
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC20H26N6O7
Molecular Weight462.5
XLogP-0.5
Topological Polar Surface Area198
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity756
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/t8-,10+,12+,13+,14-,15+,19-/m1/s1
InChIKey
WGTDUQBKKUUVMK-OLMRCODSSA-N
Chemical Structure
2D Structure
2D structure of Abacavir 5'-beta-D-glucuronide
CAS: 384329-76-4
CID: 29969962
Formula: C20H26N6O7
MW: 462.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.5
XLogP3-0.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass462.18629719
Monoisotopic Mass462.18629719
Topological Polar Surface Area198 Ų
Heavy Atom Count33
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
292532-01Abacavir 5'-b-D-glucuronide
sc-207236Abacavir 5'-β-D-Glucuronide
MBS6098767-01Abacavir 5'-beta-D-Glucuronide
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AR-A01001-01Abacavir-5'-glucuronide
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