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Abacavir Carboxylate

CAT: 0931-T36834Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T36834Size:1 mg
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CAS Number
384380-52-3
Target
HIV Protease, Others
Related Pathways
Others, Microbiology/Virology, Proteases/Proteasome
Bioactivity
Abacavir carboxylate is an inactive metabolite of the HIV-1 reverse transcriptase inhibitor abacavir . It is formed from abacavir via reactive aldehyde intermediates that can form adducts with proteins on valine residues.
Smiles
Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@@H](C=C3)C(O)=O)c2n1 |c:16|
Molecular Formula
C14H16N6O2
Molecular Weight
300.322
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-ene-1-carboxylic acid

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 is functionally related to an abacavir.

CAS Number384380-52-3
PubChem CID56927907
IUPAC Name(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-ene-1-carboxylic acid
Molecular FormulaC14H16N6O2
Molecular Weight300.32
XLogP1
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity482
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)C(=O)O
InChI
InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/t7-,9+/m1/s1
InChIKey
OCSMNHMMTKMVCP-APPZFPTMSA-N
Chemical Structure
2D Structure
2D structure of (1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-ene-1-carboxylic acid
CAS: 384380-52-3
CID: 56927907
Formula: C14H16N6O2
MW: 300.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.32
XLogP31
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass300.13347377
Monoisotopic Mass300.13347377
Topological Polar Surface Area119 Ų
Heavy Atom Count22
Formal Charge0
Complexity482
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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