Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0L1S25NC1L
EPA CompTox DTXSID60184916

Structure

InChI Key ZGNRRVAPHPANFI-UHFFFAOYSA-N
Smiles CN(CCO)c1nc2n(C)c(=O)n(C)c(=O)c2n1C
InChI
InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N5O3
Molecular Weight 267.13
AlogP -1.6
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 85.29
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 30924-31-3
NORMAN SUSDAT
FDA SRS 0L1S25NC1L
PubChem 35685
ChemSpider 32824.0