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

Structure

InChI Key NLVFBUXFDBBNBW-UHFFFAOYSA-N
Smiles NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O.O[S](O)(=O)=O
InChI
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H37N5O9
Molecular Weight 467.26
AlogP -6.3
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 6.0
Polar Surface Area 268.17
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 79645-27-5
NORMAN SUSDAT