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Chemical structure of Vapendavir diphosphate

GC39246

Vapendavir diphosphate

Also known as 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid

Vapendavir diphosphate (BTA798 diphosphate) is a potent enteroviral capsid binder (CB)

ChemicalCAS1198151-75-5MW578.45FormulaC21H32N4O11P2
CAS number
1198151-75-5
Molecular weight
578.45
Formula
C21H32N4O11P2
Solubility
DMSO: 6·75 mg/mL (11·67 mM)
InChIKey
MIUFDXZDQWMWRR-UHFFFAOYSA-N
Catalogue number
GC39246
Brand
GLPBIO
Computed properties PubChem CID 44474071 · TPSA 229 Ų · H-bond donors 6 · H-bond acceptors 15
TPSA
229 Ų
H-bond donors
6
H-bond acceptors
15
Rotatable bonds
7
Heavy atoms
38

SMILES CCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C.OP(=O)(O)O.OP(=O)(O)O

Computed descriptors from PubChem (CID 44474071), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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