Molecular Details
DICL_CP_0454518
- [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0454518
PubChem CID
Molecular Formula
C16H26N5O18P3 Molecular Weight
669.323 g/mol
Synonyms/Alias
[adenophostin a; 149091-92-9; CHEMBL204385; 2S7AR5SVD7; [(2R;3R;4R;5R)-2-(6-aminopurin-9-yl)-4-[(2R;3R;4R;5R;6R)-3-hydroxy-6-(hydroxymethyl)-4;5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-y...
InChI Key
RENVITLQVBEFDT-MZQFDOALSA-N
InChI
InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(...
IUPAC Name
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-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
68 71 0 0 0 0 0 0 0 0999 V2000
-6.2406 0.8429 2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3437 0.0804 2.4298 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4621 -0.572...
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: 18200 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
42
Rotatable Bonds
11
logP
-3.8048
Complexity
128.1091
TPSA (Ų)
358.28
H-Bond Donors
10
H-Bond Acceptors
17
Ring Count
4