Geometry & MOs

Info

ID:	187823
PubChem CID:	77630131
Reduced:	N3C21H25 (1)
Stoich.:	A3B21C25 (1)
Weight, g/mol:	427.234531
ΔH_f, kcal/mol:	46.47
Dipole, Da:	2.77
IP(EA), eV:	-8.85(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 3-[3-(2,6-dioxo-1,3-dipropylpurin-3-ium-8-yl)-8-bicyclo[3.2.1]octanyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=CC23CNC(N3)CC4=C(C=C(C=C4C)C)C

DOS

IR

Vibrations