Geometry & MOs

Info

ID:	166142
PubChem CID:	74642694
Reduced:	O3N4C23H27 (1)
Stoich.:	A3B4C23D27 (1)
Weight, g/mol:	496.316189
ΔH_f, kcal/mol:	-80.03
Dipole, Da:	4.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.057146
Charge, e:	0

Chem-info

IUPAC name:

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide

Drug info:

PubChemData

Smile

CCN1C(=O)C2C=CC=CC2=[N+](C1=O)CC(=O)NCC3=CC=C(C=C3)N4CCCC4

DOS

IR

Vibrations