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Chemical structure of ADU-S100 disodium salt

GC39161

ADU-S100 disodium salt

Also known as disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

ADU-S100 disodium salt (MIW815 disodium salt) is an activator of stimulatory interferon gene (STING) protein with a Kd of 4·61±0·42μM[1]

ChemicalCAS1638750-95-4MW734.51FormulaC20H22N10Na2O10P2S2
CAS number
1638750-95-4
Molecular weight
734.51
Formula
C20H22N10Na2O10P2S2
Solubility
Water： 100 mg/mL (136·15 mM; ultrasonic and adjust pH to 7 with NaOH)
InChIKey
GDWOOOCBNOMMTL-QYUKNOIISA-L
Catalogue number
GC39161
Brand
GLPBIO
Computed properties PubChem CID 135390762 · TPSA 308 Ų · H-bond donors 4 · H-bond acceptors 20
TPSA
308 Ų
H-bond donors
4
H-bond acceptors
20
Rotatable bonds
2
Heavy atoms
46

SMILES C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=S)(O1)[O-])[S-])O.[Na+].[Na+]

Computed descriptors from PubChem (CID 135390762), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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