Molecular Details
DICL_CP_0454025
- [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0454025
PubChem CID
Molecular Formula
C15H24N5O17P3 Molecular Weight
639.297 g/mol
Synonyms/Alias
[]
InChI Key
OBAKHGFFWMXTMC-QBPNNELESA-N
InChI
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(37-40(29,30)31)10(5(1-21)33-14)34-15-8...
IUPAC Name
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CAS Number
149091-92-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
64 67 0 0 0 0 0 0 0 0999 V2000
2.8214 -1.7680 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 -0.8376 -1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8633 0.472...
Experimental Data
Activity Data
Target Ion Channel
Inositol 1-4-5-trisphosphate receptor type 2
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 7900 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.0
Holding Potential
Not specified
Temperature
20 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
R504, R568 and K569
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
40
Rotatable Bonds
10
logP
-3.1657
Complexity
122.1023
TPSA (Ų)
338.05
H-Bond Donors
9
H-Bond Acceptors
16
Ring Count
4