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

Structure

InChI Key HMFWESVGJAXCEJ-UHFFFAOYSA-N
Smiles CCO[P](=O)(OCC)Oc1cnccn1
InChI
InChI=1S/C8H13N2O4P/c1-3-12-15(11,13-4-2)14-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N2O4P1
Molecular Weight 232.06
AlogP 2.04
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 70.54
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 7359-55-9
NORMAN SUSDAT