General
Preferred name
PD001242
Synonyms
3-METHYLXANTHINE ()
3-MX ()
P&D ID
PD001242
CAS
1076-22-8
Tags
available
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
4
Cayman Chemical Bioactives
MedChem Express Bioactive Compound Library
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
37
Properties
(calculated by RDKit )
Molecular Weight
166.05
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
2
Rotatable Bonds
0
Ring Count
2
Aromatic Ring Count
2
cLogP
-1.05
TPSA
83.54
Fraction CSP3
0.17
Chiral centers
0.0
Largest ring
6.0
QED
0.52
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
Metabolism
Metabolic Enzyme/Protease
Target
Endogenous Metabolite
PDE
Source data
