Geometry & MOs

Info

ID:	167983
PubChem CID:	74908988
Reduced:	SO4N5C15H22 (1)
Stoich.:	AB4C5D15E22 (1)
Weight, g/mol:	325.097051
ΔH_f, kcal/mol:	-125.13
Dipole, Da:	2.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762815
Charge, e:	1

Chem-info

IUPAC name:

8-(2,4-dioxopentan-3-ylsulfanyl)-1,3,9-trimethyl-5H-purin-9-ium-2,6-dione

Drug info:

PubChemData

Smile

CN1C2=[N+](C(=NC2C(=O)N(C1=O)C)SCC(=O)NCC3CCCO3)C

DOS

IR

Vibrations