Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S9AZV4ZW59
EPA CompTox DTXSID50163871

Structure

InChI Key QDQRBNVXOJWPIJ-UHFFFAOYSA-N
Smiles [nH]1ncnc1SSc1ncn[nH]1
InChI
InChI=1S/C4H4N6S2/c1-5-3(9-7-1)11-12-4-6-2-8-10-4/h1-2H,(H,5,7,9)(H,6,8,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4N6S2
Molecular Weight 199.99
AlogP 0.72
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 83.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 14804-01-4
NORMAN SUSDAT
FDA SRS S9AZV4ZW59
PubChem 84653
ChemSpider 76366.0