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Chemical structure of Dazostinag disodium

GC26861

Dazostinag disodium

Also known as disodium;7-[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

Dazostinag disodium (TAK-676) is an agonist of STING, triggering the activation of STING signaling pathway and type I interferons

ChemicalCAS2553413-93-5MW754.48FormulaC21H20F2N8Na2O10P2S2
CAS number
2553413-93-5
Molecular weight
754.48
Formula
C21H20F2N8Na2O10P2S2
Solubility
H2O： ≥ 100 mg/mL (132·54 mM)
InChIKey
DSMDURFDSXGNPW-RLKXMDTLSA-L
Catalogue number
GC26861
Brand
GLPBIO
Computed properties PubChem CID 165412584 · TPSA 265 Ų · H-bond donors 3 · H-bond acceptors 19
TPSA
265 Ų
H-bond donors
3
H-bond acceptors
19
Rotatable bonds
2
Heavy atoms
47

SMILES C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C3N=CNC4=O)F)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)F)OP(=S)(O1)[O-])[S-])O.[Na+].[Na+]

Computed descriptors from PubChem (CID 165412584), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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