Geometry & MOs

Info

ID:	192067
PubChem CID:	78221616
Reduced:	SN5O5C20H26 (1)
Stoich.:	AB5C5D20E26 (1)
Weight, g/mol:	444.206936
ΔH_f, kcal/mol:	-142.72
Dipole, Da:	8.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.890759
Charge, e:	1

Chem-info

IUPAC name:

N-(2,6-diethylphenyl)-2-[(1,3-dimethyl-2,6-dioxo-7-propan-2-yl-5H-purin-7-ium-8-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(C)[N+]1=C(N=C2C1C(=O)N(C(=O)N2C)C)SCC(=O)NC3=C(C=C(C=C3)OC)OC

DOS

IR

Vibrations