Geometry & MOs

Info

ID:	141982
PubChem CID:	52961450
Reduced:	O2N7C22H31 (1)
Stoich.:	A2B7C22D31 (1)
Weight, g/mol:	379.063164
ΔH_f, kcal/mol:	14.16
Dipole, Da:	4.33
IP(EA), eV:	-8.36(0.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[(4-chlorophenyl)methyl]-3-methyl-8-(2-oxopropylsulfanyl)-9H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2CCN(CC2)CC3NC(N=C(N3)NC4=CC=CC=C4OC)N

DOS

IR

Vibrations