Geometry & MOs

Info

ID:	427218
PubChem CID:	135156240
Reduced:	SCl2O2N6H22C23 (1)
Stoich.:	AB2C2D6E22F23 (1)
Weight, g/mol:	544.121501
ΔH_f, kcal/mol:	18.78
Dipole, Da:	6.88
IP(EA), eV:	-8.65(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine

Drug info:

PubChemData

Smile

CCS(=O)(=O)N1CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

DOS

IR

Vibrations