Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50964901

Structure

InChI Key ZVHKBPIFLBGJIL-RZDNRXEISA-N
Smiles Cl.O=C(OCC)C1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O
InChI
InChI=1/C12H15N5O5.ClH/c1-2-21-12(20)8-6(18)7(19)11(22-8)17-4-16-5-9(13)14-3-15-10(5)17;/h3-4,6-8,11,18-19H,2H2,1H3,(H2,13,14,15);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N5O5
Molecular Weight 345.08
AlogP -0.99
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 145.61
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 50663-70-2
NORMAN SUSDAT
PubChem 10427685