Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PHL9UQ3Q4H
EPA CompTox DTXSID10151996

Structure

InChI Key MPNBXFXEMHPGTK-UHFFFAOYSA-N
Smiles OS(=O)(=O)O.Nc1ncnc(N)c1N
InChI
InChI=1S/C4H7N5/c5-2-3(6)8-1-9-4(2)7/h1H,5H2,(H4,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H7N5
Molecular Weight 125.07
AlogP -0.95
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Polar Surface Area 104.57
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 118-70-7
NORMAN SUSDAT
FDA SRS PHL9UQ3Q4H
PubChem 67049
ChemSpider 60400.0