xanthine amine congener   

GtoPdb Ligand ID: 404

Abbreviated name: XAC
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 137.03
Molecular weight 428.22
XLogP 3.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCN
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCN
InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
InChI Key FIQGIOAELHTLHM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Database Links
BindingDB Ligand 50207816
CAS Registry No. 96865-92-8 (source: Scifinder)
ChEMBL Ligand CHEMBL273094
GtoPdb PubChem SID 135651329
PubChem CID 5697
RCSB PDB Ligand XAC
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SynPHARM 1490 (in complex with A2A receptor)