Geometry & MOs

Info

ID:	186031
PubChem CID:	77382506
Reduced:	N4O7C21H22 (1)
Stoich.:	A4B7C21D22 (1)
Weight, g/mol:	701.298862
ΔH_f, kcal/mol:	-218.93
Dipole, Da:	7.17
IP(EA), eV:	-9.94(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-ethoxy-1,3-dimethyl-7-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC(CC1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O)C2=CC3C(=NC(=NC3=O)N)O2

DOS

IR

Vibrations