Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6LS7EK2FBG
EPA CompTox DTXSID50186888

Structure

InChI Key OCBCFXNEEQDQGV-UHFFFAOYSA-N
Smiles Nc1nc(nc(N)n1)c1ccncc1
InChI
InChI=1S/C8H8N6/c9-7-12-6(13-8(10)14-7)5-1-3-11-4-2-5/h1-4H,(H4,9,10,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8N6
Molecular Weight 188.08
AlogP -0.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 105.06
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 33237-20-6
NORMAN SUSDAT
FDA SRS 6LS7EK2FBG
PubChem 99551
ChemSpider 89938.0