Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 10075DWR0D
EPA CompTox DTXSID1041926

Structure

InChI Key ADZSGNDOZREKJK-UHFFFAOYSA-N
Smiles CCSc1nnc(c(=O)n1N)C(C)(C)C
InChI
InChI=1S/C9H16N4OS/c1-5-15-8-12-11-6(9(2,3)4)7(14)13(8)10/h5,10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16N4O1S1
Molecular Weight 228.1
AlogP 0.76
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 73.8
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 64529-56-2
NORMAN SUSDAT
FDA SRS 10075DWR0D
PubChem 91689
ChemSpider 82792.0