Geometry & MOs

Info

ID:	179895
PubChem CID:	76551088
Reduced:	NO5C63H123 (1)
Stoich.:	AB5C63D123 (1)
Weight, g/mol:	417.132958
ΔH_f, kcal/mol:	-505.13
Dipole, Da:	4.85
IP(EA), eV:	-9.98(0.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-chloro-1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)C(=O)OCC(CCCCCCCC)CCCCCCCCCC

DOS

IR

Vibrations