Geometry & MOs

Info

ID:	152273
PubChem CID:	56311169
Reduced:	N3O3C22H27 (1)
Stoich.:	A3B3C22D27 (1)
Weight, g/mol:	453.27399
ΔH_f, kcal/mol:	-98.77
Dipole, Da:	4.85
IP(EA), eV:	-8.79(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butyl-7-ethyl-8-[[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl]purine-2,6-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2CCN(CC2)CC(=O)NC(=O)NC3=CC=CC=C3

DOS

IR

Vibrations