Geometry & MOs

Info

ID:	178025
PubChem CID:	76265774
Reduced:	BrOS2N3C21H24 (1)
Stoich.:	ABC2D3E21F24 (1)
Weight, g/mol:	433.243753
ΔH_f, kcal/mol:	16.06
Dipole, Da:	1.97
IP(EA), eV:	-8.54(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(3-butyl-7-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3C2C(=O)NC(N3)CN(C)CC4=CC(=CS4)Br)C

DOS

IR

Vibrations