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TLR7 agonist 26

CAT: 0804-HY-168157Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-168157Size:1 Each
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Description
TLR7 agonist 26 (Compound 4) is a potent Toll-like receptor 7 (TLR7) agonist, with an EC50 of 225.5 nM. TLR7 agonist 26 shows immunopotentiating effects[1].
CAS Number
1641544-09-3
UNSPSC
12352005
Target
Toll-like Receptor (TLR)
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/tlr7-agonist-26.html
Smiles
OC1=NC2=C(N)N=C(OCCCC)N=C2N1CC3=CC=C(C(O)=O)C=C3
Molecular Formula
C17H19N5O4
Molecular Weight
357.36
References & Citations
[1]Janež Š, et al. Linker Chemistry and Connectivity Fine-Tune the Immune Response and Kinetic Solubility of Conjugated NOD2/TLR7 Agonists. Bioconjug Chem. 2024 Oct 10.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
TLR7

Chemical Information

4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid
CAS Number1641544-09-3
PubChem CID102593370
IUPAC Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid
Molecular FormulaC17H19N5O4
Molecular Weight357.4
XLogP1.6
Topological Polar Surface Area131
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity511
SMILES
CCCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=C(C=C3)C(=O)O)N
InChI
InChI=1S/C17H19N5O4/c1-2-3-8-26-16-20-13(18)12-14(21-16)22(17(25)19-12)9-10-4-6-11(7-5-10)15(23)24/h4-7H,2-3,8-9H2,1H3,(H,19,25)(H,23,24)(H2,18,20,21)
InChIKey
JVVCWMDULJCEGQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid
CAS: 1641544-09-3
CID: 102593370
Formula: C17H19N5O4
MW: 357.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.4
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass357.14370410
Monoisotopic Mass357.14370410
Topological Polar Surface Area131 Ų
Heavy Atom Count26
Formal Charge0
Complexity511
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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