Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80351229

Structure

InChI Key HEMSJLNVJJUYEU-UHFFFAOYSA-N
Smiles CCOc1nc(N)nc(NC)n1
InChI
InChI=1S/C6H11N5O/c1-3-12-6-10-4(7)9-5(8-2)11-6/h3H2,1-2H3,(H3,7,8,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N5O1
Molecular Weight 169.1
AlogP -0.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 89.91
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 62096-63-3
NORMAN SUSDAT
PubChem 693795
ChemSpider 604457.0