Geometry & MOs

Info

ID:	25864
PubChem CID:	632103
Reduced:	NO6C23H29 (1)
Stoich.:	AB6C23D29 (1)
Weight, g/mol:	358.12772
ΔH_f, kcal/mol:	-231.3
Dipole, Da:	9.72
IP(EA), eV:	-9.78(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-3H-purin-6-one

Drug info:

PubChemData

Smile

CC1=NC2(C(O1)CC3C2(CC(C4C3CC(C5=CC(=O)C=CC45C)O)O)C)C(=O)CO

DOS

IR

Vibrations