Geometry & MOs

Info

ID:	166918
PubChem CID:	74754919
Reduced:	SO3N4C28H37 (1)
Stoich.:	AB3C4D28E37 (1)
Weight, g/mol:	443.240679
ΔH_f, kcal/mol:	-78.9
Dipole, Da:	5.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781139
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazin-4-ium-1-carboxylate

Drug info:

PubChemData

Smile

CCNC(=O)CC1C(=O)N(C(=S)N1CC[NH+]2CCC(CC2)CC3=CC=CC=C3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations