Geometry & MOs

Info

ID:	165865
PubChem CID:	74606881
Reduced:	ClN3O3H18C23 (1)
Stoich.:	AB3C3D18E23 (1)
Weight, g/mol:	485.300205
ΔH_f, kcal/mol:	-11.21
Dipole, Da:	2.52
IP(EA), eV:	-9.44(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)-N-(2-propoxyphenyl)propanamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=N2)C=CC(=O)OCC(=O)N(CCC#N)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations