Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 33BDL3S99S
EPA CompTox DTXSID10189936

Structure

InChI Key OSZNPKRMPBUQLB-UHFFFAOYSA-N
Smiles COC(=O)c1nc(N)n[nH]1
InChI
InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6N4O2
Molecular Weight 142.05
AlogP -1.0
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 94.62
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3641-14-3
NORMAN SUSDAT
FDA SRS 33BDL3S99S
PubChem 77201
ChemSpider 69631.0