Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y36ASR52NU
EPA CompTox DTXSID1022269

Structure

InChI Key UIKGLXJNZXSPGV-UHFFFAOYSA-N
Smiles Cc1c(C)nc(N)nn1
InChI
InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8N4
Molecular Weight 124.07
AlogP -0.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 65.42
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 17584-12-2
NORMAN SUSDAT
FDA SRS Y36ASR52NU
PubChem 87163
ChemSpider 78628.0