Geometry & MOs

Info

ID:	178265
PubChem CID:	76306668
Reduced:	N4O4H17C18 (1)
Stoich.:	A4B4C17D18 (1)
Weight, g/mol:	478.290368
ΔH_f, kcal/mol:	41.07
Dipole, Da:	3.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.865969
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=O)C2C=CC(=NC2=[N+](C1=O)C)C(=O)N(CC#C)CC3=CC=CO3

DOS

IR

Vibrations