3-isobutyl-8-pyrrolidinoxanthine   Click here for help

GtoPdb Ligand ID: 447

Abbreviated name: IPDX
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 2
Rotatable bonds 3
Topological polar surface area 86.78
Molecular weight 277.15
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(Cn1c(=O)[nH]c(=O)c2c1nc([nH]2)N1CCCC1)C
Isomeric SMILES CC(Cn1c(=O)[nH]c(=O)c2c1nc([nH]2)N1CCCC1)C
InChI InChI=1S/C13H19N5O2/c1-8(2)7-18-10-9(11(19)16-13(18)20)14-12(15-10)17-5-3-4-6-17/h8H,3-7H2,1-2H3,(H,14,15)(H,16,19,20)
InChI Key KHQOTPZSYMSVHB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(2-methylpropyl)-8-pyrrolidin-1-yl-7H-purine-2,6-dione
Database Links Click here for help
GtoPdb PubChem SID 135650407
PubChem CID 10221256
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UniChem Connectivity Search for chemical match using the InChIKey KHQOTPZSYMSVHB-UHFFFAOYSA-N