Geometry & MOs

Info

ID:	166605
PubChem CID:	74715066
Reduced:	ON2C21H25 (1)
Stoich.:	AB2C21D25 (1)
Weight, g/mol:	422.154997
ΔH_f, kcal/mol:	38.88
Dipole, Da:	4.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.134943
Charge, e:	0

Chem-info

IUPAC name:

8-(2-hydroxyethylamino)-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2CCCCC[NH+]2CC3=CC=CC=C3C#N

DOS

IR

Vibrations