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Chemical structure of ABT-072 potassium trihydrate

GC63300

ABT-072 potassium trihydrate

Also known as potassium;N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-3-id-1-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide;trihydrate

ABT-072 (potassium trihydrate) is an orally active and potent non-nucleoside HCV NS5B polymerase inhibitor (HCV GT1a EC50=1 nM; HCV GT1b EC50=0·3 nM)

ChemicalCAS1132940-31-8MW561.69FormulaC24H32KN3O8S
CAS number
1132940-31-8
Molecular weight
561.69
Formula
C24H32KN3O8S
Solubility
DMSO ： 50 mg/mL (89·02 mM; Need ultrasonic)
InChIKey
LKNQKKMZUBGVOU-MPMAQEBPSA-M
Catalogue number
GC63300
Brand
GLPBIO
Computed properties PubChem CID 131634766 · TPSA 105 Ų · H-bond donors 4 · H-bond acceptors 10
TPSA
105 Ų
H-bond donors
4
H-bond acceptors
10
Rotatable bonds
7
Heavy atoms
37

SMILES CC(C)(C)C1=CC(=CC(=C1OC)/C=C/C2=CC=C(C=C2)NS(=O)(=O)C)N3C=CC(=O)[N-]C3=O.O.O.O.[K+]

Computed descriptors from PubChem (CID 131634766), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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