Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F3660LUK2V
EPA CompTox DTXSID00184430

Structure

InChI Key MDGMWFWAECOQFN-UHFFFAOYSA-N
Smiles Cn1cnc2c1c(=O)nc(N)n2O
InChI
InChI=1S/C6H7N5O2/c1-10-2-8-4-3(10)5(12)9-6(7)11(4)13/h2,13H,1H3,(H2,7,9,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N5O2
Molecular Weight 181.06
AlogP -0.81
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Polar Surface Area 99.95
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 30345-27-8
NORMAN SUSDAT
FDA SRS F3660LUK2V
PubChem 121672
ChemSpider 108563.0