Molecular Details
DICL_CP_0451365
- [[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0451365
PubChem CID
Molecular Formula
C16H24N5O13P3 Molecular Weight
587.312 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
WZXWNEQWJMJMQG-SDBHATRESA-N
InChI
InChI=1S/C16H24N5O13P3/c17-13-10-14(19-7-18-13)21(8-20-10)15-12-11(31-16(32-12)4-2-1-3-5-16)9(30-15)...
IUPAC Name
[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
61 65 0 0 0 0 0 0 0 0999 V2000
-0.4196 -1.3573 -0.3561 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8603 -2.5819 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 -2.429...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 3
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 83 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Influx assay (Calcium ion)
Test Species
1321N1 astrocytoma cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
37
Rotatable Bonds
8
logP
1.0936
Complexity
119.0241
TPSA (Ų)
257.13
H-Bond Donors
5
H-Bond Acceptors
14
Ring Count
5