Geometry & MOs

Info

ID:	166972
PubChem CID:	74759692
Reduced:	SO3N4C23H32 (1)
Stoich.:	AB3C4D23E32 (1)
Weight, g/mol:	458.264154
ΔH_f, kcal/mol:	-80.11
Dipole, Da:	4.27
IP(EA), eV:	-9.26(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazine-1,4-diium-1-ylidene)-5H-purine-2,6-dione

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C(=O)CSC2=NNC3N2C4CCCCC4C(=O)N3CCCOC

DOS

IR

Vibrations