Geometry & MOs

Info

ID:	222805
PubChem CID:	85332579
Reduced:	ClO3N5C29H35 (1)
Stoich.:	AB3C5D29E35 (1)
Weight, g/mol:	541.14772
ΔH_f, kcal/mol:	-38.12
Dipole, Da:	3.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.965382
Charge, e:	0

Chem-info

IUPAC name:

2-amino-7-(naphthalen-2-ylmethyl)-9-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-purin-7-ium-6-one;bromide

Drug info:

PubChemData

Smile

CCN1CCCCCOC2=CC=CC=C2CNC(=O)C[N+]3=C(C=NC(=NC(C1)CC4=CC=CC=C4)C3=O)Cl

DOS

IR

Vibrations