Geometry & MOs

Info

ID:	192628
PubChem CID:	78293305
Reduced:	N3O3H21C26 (1)
Stoich.:	A3B3C21D26 (1)
Weight, g/mol:	456.09094
ΔH_f, kcal/mol:	56.12
Dipole, Da:	8.01
IP(EA), eV:	-8.57(-1.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-2-ylmethylamino)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=C(C#N)C2=NC(=O)C3C=CC=CC3=N2)OCCC4=CC=CC=C4

DOS

IR

Vibrations