Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3UR74I2980
EPA CompTox DTXSID20205434

Structure

InChI Key ATPSJRIIRXKPER-UHFFFAOYSA-N
Smiles COc1nc2c(n1C)c(=O)n(C)c(=O)n2C
InChI
InChI=1S/C9H12N4O3/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N4O3
Molecular Weight 224.09
AlogP -1.02
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 1.0
Polar Surface Area 71.05
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 569-34-6
NORMAN SUSDAT
FDA SRS 3UR74I2980
PubChem 11286
ChemSpider 10812.0