Geometry & MOs

Info

ID:	192001
PubChem CID:	78212641
Reduced:	O2N5C22H25 (1)
Stoich.:	A2B5C22D25 (1)
Weight, g/mol:	391.164927
ΔH_f, kcal/mol:	-9.77
Dipole, Da:	5.68
IP(EA), eV:	-9.3(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[(4-chlorophenyl)methyl]-8-[2-(dimethylamino)ethylamino]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C3C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C

DOS

IR

Vibrations