Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 661J4K04NB
EPA CompTox DTXSID9020873

Structure

InChI Key FZWGECJQACGGTI-UHFFFAOYSA-N
Smiles Cn1cnc2[nH]c(N)nc(=O)c12
InChI
InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N5O1
Molecular Weight 165.07
AlogP -0.52
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 90.58
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 578-76-7
NORMAN SUSDAT
FDA SRS 661J4K04NB
PubChem 11361
ChemSpider 10883.0