KF 17837S   

GtoPdb Ligand ID: 428

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 80.28
Molecular weight 386.2
XLogP 4.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCn1c(=O)n(CCC)c(=O)c2c1nc(n2C)c1ccc(c(c1)OC)OC
Isomeric SMILES CCCn1c(=O)n(CCC)c(=O)c2c1nc(n2C)c1ccc(c(c1)OC)OC
InChI InChI=1S/C20H26N4O4/c1-6-10-23-18-16(19(25)24(11-7-2)20(23)26)22(3)17(21-18)13-8-9-14(27-4)15(12-13)28-5/h8-9,12H,6-7,10-11H2,1-5H3
InChI Key FSUNYKAEJIVAHY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
8-(3,4-dimethoxyphenyl)-7-methyl-1,3-dipropylpurine-2,6-dione
Database Links
CAS Registry No. 152881-18-0 (source: Scifinder)
GtoPdb PubChem SID 135650455
PubChem CID 123739
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