Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50858558

Structure

InChI Key XWSVFUHSNIIXMW-UHFFFAOYSA-N
Smiles CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)CC)OCC)C
InChI
InChI=1S/C25H34N6O3/c1-5-8-22-26-17(4)23-25(33)27-24(28-31(22)23)19-15-18(9-10-21(19)34-7-3)20(32)16-30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34N6O3
Molecular Weight 466.27
AlogP 2.56
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 95.83
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 1261351-28-3
NORMAN SUSDAT
PubChem 71752929
ChemSpider 35467088.0