Geometry & MOs

Info

ID:	175218
PubChem CID:	75868228
Reduced:	NO3C21H27 (1)
Stoich.:	AB3C21D27 (1)
Weight, g/mol:	391.234531
ΔH_f, kcal/mol:	-91.14
Dipole, Da:	3.23
IP(EA), eV:	-8.62(0.02)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

butyl 2-(3-butyl-7-cyclopentyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate

Drug info:

PubChemData

Smile

CCC(C)N(CC1=CC=CC=C1)C(=O)COC2=CC=CC=C2OCC

DOS

IR

Vibrations