Geometry & MOs

Info

ID:	176843
PubChem CID:	76104527
Reduced:	O5C25H36 (1)
Stoich.:	A5B25C36 (1)
Weight, g/mol:	502.266559
ΔH_f, kcal/mol:	-103.2
Dipole, Da:	4.43
IP(EA), eV:	-9.1(0.33)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[3-[3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)propylamino]-2-hydroxypropoxy]phenyl] hexanoate

Drug info:

PubChemData

Smile

CC12CCC3C(C1CCC2C4(CCOO4)C)CC=C5C3(CCC6(C5)CCOO6)C=O

DOS

IR

Vibrations