Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TY1X1WG26A
EPA CompTox DTXSID70228279

Structure

InChI Key HCNBCFYKPSFHLH-UHFFFAOYSA-N
Smiles Nc1nc(N)c2nc(c(N)nc2n1)c3occc3
InChI
InChI=1S/C10H9N7O/c11-7-5(4-2-1-3-18-4)14-6-8(12)16-10(13)17-9(6)15-7/h1-3H,(H6,11,12,13,15,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N7O1
Molecular Weight 243.09
AlogP 0.04
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 144.22
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 7761-75-3
NORMAN SUSDAT
FDA SRS TY1X1WG26A