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Chemical structure of Aurintricarboxylic acid

GC39699

Aurintricarboxylic acid

Also known as 5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid

Aurintricarboxylic acid is a nanomolar-potency, allosteric antagonist with selectivity towards αβ-methylene-ATP-sensitive P2X1Rs and P2X3Rs, with IC50s of 8·6 nM and 72·9 nM for rP2X1R and rP2X3R, respectively

ChemicalCAS4431-00-9MW422.34FormulaC22H14O9
CAS number
4431-00-9
Molecular weight
422.34
Formula
C22H14O9
Solubility
DMSO： 125 mg/mL (295·97 mM)
InChIKey
GIXWDMTZECRIJT-UHFFFAOYSA-N
Catalogue number
GC39699
Brand
GLPBIO
Computed properties PubChem CID 2259 · XLogP 4.3 · TPSA 169 Ų · H-bond donors 5
XLogP
4.3
TPSA
169 Ų
H-bond donors
5
H-bond acceptors
9
Rotatable bonds
5
Heavy atoms
31

SMILES C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O

Computed descriptors from PubChem (CID 2259), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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