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INI-4001

CAT: 0013-GTR19239108-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239108-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
INI-4001 is a dual TLR7/8 agonist (EC50: 1.89 μM TLR7, 4.86 μM TLR8) that activates immune signaling and induces high-affinity anti-fentanyl antibodies. It functions as a vaccine adjuvant in opioid use disorder research, shown in studies to block fentanyl's passage across the blood-brain barrier in preclinical models.
CAS Number
2549050-07-7
Field of Research
Immunology & Inflammation
Smiles
C (N1C=2C (NC1=O) =C (N) N=C (O[C@H] (CCC) C) N2) C3CCN (CCOP (OCCOCCOCCOC[C@H] (OC (CCCCCCCCCCCCCCC) =O) COC (CCCCCCCCCCCCCCC) =O) (=O) O) CC3
Molecular Formula
C59H109N6O13P
Molecular Weight
1141.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(2S)-3-[2-[2-[2-[2-[4-[[6-amino-8-oxo-2-[(2S)-pentan-2-yl]oxy-7H-purin-9-yl]methyl]piperidin-1-yl]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]-2-hexadecanoyloxypropyl] hexadecanoate
CAS Number2549050-07-7
PubChem CID170542230
IUPAC Name[(2S)-3-[2-[2-[2-[2-[4-[[6-amino-8-oxo-2-[(2S)-pentan-2-yl]oxy-7H-purin-9-yl]methyl]piperidin-1-yl]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]-2-hexadecanoyloxypropyl] hexadecanoate
Molecular FormulaC59H109N6O13P
Molecular Weight1141.5
XLogP12.3
Topological Polar Surface Area233
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count55
Heavy Atom Count79
Formal Charge0
Complexity1570
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCOCCOCCOP(=O)(O)OCCN1CCC(CC1)CN2C3=NC(=NC(=C3NC2=O)N)O[C@@H](C)CCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C59H109N6O13P/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-33-53(66)74-49-52(78-54(67)34-31-29-27-25-23-21-19-17-15-13-11-9-6-2)48-73-44-43-71-41-42-72-45-46-76-79(69,70)75-40-39-64-37-35-51(36-38-64)47-65-57-55(61-59(65)68)56(60)62-58(63-57)77-50(4)32-7-3/h50-52H,5-49H2,1-4H3,(H,61,68)(H,69,70)(H2,60,62,63)/t50-,52-/m0/s1
InChIKey
PGHXDXJDKBHTAD-WAEHRUBESA-N
Chemical Structure
2D Structure
2D structure of [(2S)-3-[2-[2-[2-[2-[4-[[6-amino-8-oxo-2-[(2S)-pentan-2-yl]oxy-7H-purin-9-yl]methyl]piperidin-1-yl]ethoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy]-2-hexadecanoyloxypropyl] hexadecanoate
CAS: 2549050-07-7
CID: 170542230
Formula: C59H109N6O13P
MW: 1141.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1141.5
XLogP312.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count55
Exact Mass1140.77902455
Monoisotopic Mass1140.77902455
Topological Polar Surface Area233 Ų
Heavy Atom Count79
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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