MSX-2   Click here for help

GtoPdb Ligand ID: 5610

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 91.28
Molecular weight 394.16
XLogP 3.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCCn1c(=O)n(CC#C)c(=O)c2c1nc(n2C)C=Cc1cccc(c1)OC
Isomeric SMILES OCCCn1c(=O)n(CC#C)c(=O)c2c1nc(n2C)/C=C/c1cccc(c1)OC
InChI InChI=1S/C21H22N4O4/c1-4-11-25-20(27)18-19(24(21(25)28)12-6-13-26)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-3/h1,5,7-10,14,26H,6,11-13H2,2-3H3/b10-9+
InChI Key FWLDDFYHEQMIGG-MDZDMXLPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione
Database Links Click here for help
CAS Registry No. 261717-18-4 (source: SciFinder)
ChEMBL Ligand CHEMBL413079
GtoPdb PubChem SID 178102244
PubChem CID 10046145
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