Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20887279

Structure

InChI Key JQYFGNGRYWMPEW-UHFFFAOYSA-N
Smiles Cl.N=C(SCC=1N=C2N=C(C=C(O)N2N1)C)N
InChI
InChI=1/C8H10N6OS.ClH/c1-4-2-6(15)14-8(11-4)12-5(13-14)3-16-7(9)10;/h2,15H,3H2,1H3,(H3,9,10);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N6OS
Molecular Weight 274.04
AlogP 0.69
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 113.18
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68214-08-4
NORMAN SUSDAT