Molecular Details
DICL_CP_0307537
- 6-methyl-7H-purine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307537
PubChem CID
Molecular Formula
C6H6N4 Molecular Weight
134.142 g/mol
Synonyms/Alias
[6-Methylpurine; 2004-03-7; 6-methyl-7H-purine; 6-Methyl-9H-purine; 1H-Purine; 6-methyl-; 6-Methyl-1H-purine; Purine; 6-methyl-; 9H-Purine; 6-methyl-; CHEBI:40274; SEO6WX0OZG; MFCD00083663; NSC-407198...
InChI Key
SYMHUEFSSMBHJA-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)
IUPAC Name
6-methyl-7H-purine
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
16 17 0 0 0 0 0 0 0 0999 V2000
-0.6138 2.1320 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7407 0.6463 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 -0.200...
Experimental Data
Activity Data
Target Ion Channel
5-hydroxytryptamine receptor 3A
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: >10000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Cys-loop receptor signaling through a conserved transmembrane intersubunit site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
10
Rotatable Bonds
0
logP
0.6613
Complexity
36.4207
TPSA (Ų)
54.46
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2