derenofylline   Click here for help

GtoPdb Ligand ID: 3281

Synonyms: SLV 320 | SLV-320 | SLV320
Compound class: Synthetic organic
Comment: Please note that the reference from which our data is derived does not specify stereochemistry for this compound, however, the INN- and CAS registry number- assigned structures, and chemical suppliers specify the stereocentres that we show here. This compound is represented without defined stereochemistry by Pubchem CID 9953065.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 73.83
Molecular weight 308.16
XLogP 3.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCC(CC1)Nc1nc(nc2c1cc[nH]2)c1ccccc1
Isomeric SMILES O[C@@H]1CC[C@H](CC1)Nc1nc(nc2c1cc[nH]2)c1ccccc1
InChI InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14-
InChI Key RBZNJGHIKXAKQE-HDJSIYSDSA-N
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
9208 derenofylline
Synonyms Click here for help
SLV 320 | SLV-320 | SLV320
Database Links Click here for help
CAS Registry No. 251945-92-3 (source: Scifinder)
GtoPdb PubChem SID 178100322
PubChem CID 9953065
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Tocris
SLV 320
Cat. No. 3344