Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4Q0IWP8B8O
EPA CompTox DTXSID30159878

Structure

InChI Key FOYWNSCCNCUEPU-UHFFFAOYSA-N
Smiles OCCN(CCO)c1ncc2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO
InChI
InChI=1S/C19H31N7O4/c27-10-6-25(7-11-28)18-20-14-15-16(22-18)17(24-4-2-1-3-5-24)23-19(21-15)26(8-12-29)9-13-30/h14,27-30H,1-13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H31N7O4
Molecular Weight 421.24
AlogP -1.01
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 142.2
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 13665-88-8
NORMAN SUSDAT
FDA SRS 4Q0IWP8B8O
PubChem 26172
ChemSpider 24383.0