Geometry & MOs

Info

ID:	348248
PubChem CID:	127273313
Reduced:	O2N3C21H25 (1)
Stoich.:	A2B3C21D25 (1)
Weight, g/mol:	359.232125
ΔH_f, kcal/mol:	-29.05
Dipole, Da:	8.87
IP(EA), eV:	-8.94(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-dimethyl-7-[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]purine-2,6-dione

Drug info:

PubChemData

Smile

CC1(CC2CC(C1)(CN2CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4)C)C

DOS

IR

Vibrations