Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KV2JZ1BI6Z

Structure

InChI Key RBCOYOYDYNXAFA-UHFFFAOYSA-L
Smiles Cc1c(cnc(c1O)C)COP(=O)([O-])[O-]
InChI
InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N1O5P1
Molecular Weight 233.05
AlogP 1.01
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 99.88
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 8059-24-3
NORMAN SUSDAT
FDA SRS KV2JZ1BI6Z
PubChem 104817
ChemSpider 94616.0