Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A033K112RV
EPA CompTox DTXSID60184431

Structure

InChI Key YMTGEOSREYBIRL-UHFFFAOYSA-N
Smiles Cn1cnc2c1n(O)c(N)nc2=O
InChI
InChI=1S/C6H7N5O2/c1-10-2-8-3-4(12)9-6(7)11(13)5(3)10/h2,13H,1H3,(H2,7,9,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N5O2
Molecular Weight 181.06
AlogP -1.22
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Polar Surface Area 99.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 30345-28-9
NORMAN SUSDAT
FDA SRS A033K112RV
PubChem 121673
ChemSpider 108564.0