Geometry & MOs

Info

ID:	187824
PubChem CID:	77630638
Reduced:	N4O4C23H31 (1)
Stoich.:	A4B4C23D31 (1)
Weight, g/mol:	492.26108
ΔH_f, kcal/mol:	-120.87
Dipole, Da:	4.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800925
Charge, e:	1

Chem-info

IUPAC name:

benzyl 2-[8-(2,6-dioxo-1,3-dipropylpurin-3-ium-8-yl)-3-azabicyclo[3.2.1]octan-3-yl]acetate

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=NC(=NC2=[N+](C1=O)CCC)C3CC4CCC(C3)C4C=CC(=O)OC

DOS

IR

Vibrations