Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30240432

Structure

InChI Key BYOYDHDHEZRAKM-UHFFFAOYSA-N
Smiles CNc1nc(=O)[nH]c(=S)n1C
InChI
InChI=1S/C5H8N4OS/c1-6-3-7-4(10)8-5(11)9(3)2/h1-2H3,(H2,6,7,8,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8N4O1S1
Molecular Weight 172.04
AlogP -0.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Polar Surface Area 63.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 94087-59-9
NORMAN SUSDAT
PubChem 11971258
ChemSpider 10144639.0