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

Structure

InChI Key NLARCUDOUOQRPB-WTKPLQERSA-N
Smiles O=C(O)C(=NOC)C=1N=C(SC1)N
InChI
InChI=1/C6H7N3O3S/c1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2H,1H3,(H2,7,8)(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N3O3S
Molecular Weight 201.02
AlogP -0.01
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 98.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 65872-41-5
NORMAN SUSDAT
PubChem 5486924