Geometry & MOs

Info

ID:	141955
PubChem CID:	52957142
Reduced:	ON6C20H28 (1)
Stoich.:	AB6C20D28 (1)
Weight, g/mol:	531.203916
ΔH_f, kcal/mol:	-0.85
Dipole, Da:	5.19
IP(EA), eV:	-8.6(0.14)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-9H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC1CC(N=C(N1)NC2=NC3CCCCC3N2C(=O)NC4=CC=CC=C4)C

DOS

IR

Vibrations