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LUF5831

CAT: 0931-T27861-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T27861-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
333963-57-8
Target
Others, Adenosine Receptor
Related Pathways
Neuroscience, Others, GPCR/G Protein
Bioactivity
LUF5831 is an agonist of adenosine A1 receptor.
Smiles
C(#N)C=1C(=C(C#N)C(N)=NC1SCCO)C2=CC=C(O)C=C2
Molecular Formula
C15H12N4O2S
Molecular Weight
312.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Luf5831

adenosine A1 receptor agonist; structure in first source

CAS Number333963-57-8
PubChem CID135494270
IUPAC Name2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
Molecular FormulaC15H12N4O2S
Molecular Weight312.3
XLogP1.9
Topological Polar Surface Area152
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity463
SMILES
C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCCO)N)C#N)O
InChI
InChI=1S/C15H12N4O2S/c16-7-11-13(9-1-3-10(21)4-2-9)12(8-17)15(19-14(11)18)22-6-5-20/h1-4,20-21H,5-6H2,(H2,18,19)
InChIKey
GYIHPWFWFRELQC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Luf5831
CAS: 333963-57-8
CID: 135494270
Formula: C15H12N4O2S
MW: 312.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.3
XLogP31.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass312.06809681
Monoisotopic Mass312.06809681
Topological Polar Surface Area152 Ų
Heavy Atom Count22
Formal Charge0
Complexity463
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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