PSB-11   Click here for help

GtoPdb Ligand ID: 5620

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 67.97
Molecular weight 295.14
XLogP 4.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC1Cn2c(=N1)c1[nH]c(nc1n(c2=O)C)c1ccccc1
Isomeric SMILES CC[C@@H]1Cn2c(=N1)c1[nH]c(nc1n(c2=O)C)c1ccccc1
InChI InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,18,19)/t11-/m1/s1
InChI Key RGDHRCXUMURWBJ-LLVKDONJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(8R)-8-ethyl-4-methyl-2-phenyl-7,8-dihydro-1H-imidazo[2,1-f]purin-5-one
Database Links Click here for help
CAS Registry No. 444717-56-0 (source: SciFinder)
ChEMBL Ligand CHEMBL1625681
GtoPdb PubChem SID 178102254
PubChem CID 9882625
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