Geometry & MOs

Info

ID:	193302
PubChem CID:	78373905
Reduced:	O4N5C21H21 (1)
Stoich.:	A4B5C21D21 (1)
Weight, g/mol:	448.247441
ΔH_f, kcal/mol:	22.73
Dipole, Da:	8.35
IP(EA), eV:	-9.3(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-(2-methoxyethyl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CCOC1=CC=CC(=C1)C2C3C(C(=C(OC3NN2)N)C#N)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations