Molecular Details
DICL_CP_0451567
- [(2R,3R,4R,5R,6R)-2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0451567
PubChem CID
Molecular Formula
C16H25N5O15P2 Molecular Weight
589.344 g/mol
Synonyms/Alias
[CHEMBL2030675; BDBM50382972]
InChI Key
XPWJPQDFIHMNMA-MZQFDOALSA-N
InChI
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-8(24)10(5(1-22)32-15)34-16-9(25)12(36-38(...
IUPAC Name
[(2R,3R,4R,5R,6R)-2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-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
63 66 0 0 0 0 0 0 0 0999 V2000
7.7281 0.7330 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9666 2.0211 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9774 2.791...
Experimental Data
Activity Data
Target Ion Channel
Inositol 1-4-5-trisphosphate receptor type 2
Uniprot Accession Number
Function
Inactive
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
Inactive at 300 µM
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
38
Rotatable Bonds
9
logP
-3.9218
Complexity
117.1988
TPSA (Ų)
311.75
H-Bond Donors
9
H-Bond Acceptors
16
Ring Count
4