Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key VAQOTZQDXZDBJK-UHFFFAOYSA-N
Smiles Nc1ncnc2n(CCO)cnc12
InChI
InChI=1S/C7H9N5O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2,(H2,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9N5O1
Molecular Weight 179.08
AlogP -0.6
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 89.85
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 707-99-3
NORMAN SUSDAT