L-97-1   

GtoPdb Ligand ID: 389

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 111.31
Molecular weight 518.3
XLogP 4.59
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OCCN(CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCC)c(=O)n2CCc1ccc(cc1)N)CC
Isomeric SMILES OCCN(CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCC)c(=O)n2CCc1ccc(cc1)N)CC
InChI InChI=1S/C29H38N6O3/c1-3-15-35-28(37)26-27(34(29(35)38)16-14-22-10-12-24(30)13-11-22)31-25(21-23-8-6-5-7-9-23)33(26)18-17-32(4-2)19-20-36/h5-13,36H,3-4,14-21,30H2,1-2H3
InChI Key QVEHDKFBFDUCEZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[2-(4-aminophenyl)ethyl]-7-[2-(ethyl-(2-hydroxyethyl)amino)ethyl]-8-(phenylmethyl)-1-propylpurine-2,6-dione
Database Links
CAS Registry No. 770703-20-3 (source: Scifinder)
GtoPdb PubChem SID 135650505
PubChem CID 11627742
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