Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9069134

Structure

InChI Key SEQWUAQJBYUKJI-UHFFFAOYSA-N
Smiles COCCNc1nc(NCCOC)c(N=Nc2c(cccc2)C#N)c(C)c1C#N
InChI
InChI=1S/C20H23N7O2/c1-14-16(13-22)19(23-8-10-28-2)25-20(24-9-11-29-3)18(14)27-26-17-7-5-4-6-15(17)12-21/h4-7H,8-11H2,1-3H3,(H2,23,24,25)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N7O2
Molecular Weight 393.19
AlogP 3.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 130.94
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 56842-61-6
NORMAN SUSDAT
PubChem 92545
ChemSpider 83551.0