Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I61243PDCC
EPA CompTox DTXSID301024236

Structure

InChI Key OCFOTEIMZBKQFS-UHFFFAOYSA-N
Smiles NCCC(O)CNC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC3OC(CO)C(O)C(N)C3O
InChI
InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H45N5O12
Molecular Weight 571.31
AlogP -7.95
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 11.0
Polar Surface Area 314.87
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 59733-86-7
NORMAN SUSDAT
FDA SRS I61243PDCC