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

Structure

InChI Key XVKPDQWVRPRLLJ-UHFFFAOYSA-N
Smiles CC1(Cn2c(=O)n(CC3(C)CO3)c(=O)n(CC3(C)CO3)c2=O)CO1
InChI
InChI=1S/C15H21N3O6/c1-13(7-22-13)4-16-10(19)17(5-14(2)8-23-14)12(21)18(11(16)20)6-15(3)9-24-15/h4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N3O6
Molecular Weight 339.14
AlogP -1.46
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 6.0
Polar Surface Area 103.59
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 26157-73-3
NORMAN SUSDAT
PubChem 11267771
ChemSpider 9442782.0