Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z8KII4K1XD
EPA CompTox DTXSID80239417

Structure

InChI Key NAMCDLUESQLMOZ-UHFFFAOYSA-N
Smiles CCc1nc(N)nc(N)n1
InChI
InChI=1S/C5H9N5/c1-2-3-8-4(6)10-5(7)9-3/h2H2,1H3,(H4,6,7,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9N5
Molecular Weight 139.09
AlogP -0.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 92.17
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 934-75-8
NORMAN SUSDAT
FDA SRS Z8KII4K1XD
PubChem 13628
ChemSpider 13039.0