tonapofylline   

GtoPdb Ligand ID: 5605

Synonyms: BG 9928 | BG-9928
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 109.98
Molecular weight 416.24
XLogP 5.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C12CCC(CC1)(CC2)CCC(=O)O
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C12CCC(CC1)(CC2)CCC(=O)O
InChI InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
InChI Key ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
International Nonproprietary Names
INN number INN
9152 tonapofylline
Synonyms
BG 9928 | BG-9928
Database Links
CAS Registry No. 340021-17-2 (source: SciFinder)
ChEMBL Ligand CHEMBL414157
GtoPdb PubChem SID 178102239
PubChem CID 216466
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