Geometry & MOs

Info

ID:	176991
PubChem CID:	76123333
Reduced:	N4O5C28H38 (1)
Stoich.:	A4B5C28D38 (1)
Weight, g/mol:	337.18758
ΔH_f, kcal/mol:	-211.16
Dipole, Da:	5.07
IP(EA), eV:	-8.78(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3,7-dimethyl-1-[4-(5-methyl-1,4-dioxan-2-yl)butyl]-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCC(C)CC(NC(=O)C1CCC(=O)N1)N(CC2=CC=CC3=CC=CC=C32)CC(=O)NC(C)C(=O)OC

DOS

IR

Vibrations