Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50233508

Structure

InChI Key OGRXIYGLBKRIJG-UHFFFAOYSA-N
Smiles Nc1nc(OCCOc2nc(N)nc(N)n2)nc(N)n1
InChI
InChI=1S/C8H12N10O2/c9-3-13-4(10)16-7(15-3)19-1-2-20-8-17-5(11)14-6(12)18-8/h1-2H2,(H4,9,10,13,15,16)(H4,11,12,14,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N10O2
Molecular Weight 280.11
AlogP -2.84
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 202.8
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 84522-04-3
NORMAN SUSDAT
PubChem 14848162
ChemSpider 21164200.0