Geometry & MOs

Info

ID:	192000
PubChem CID:	78212460
Reduced:	O4N6C17H23 (1)
Stoich.:	A4B6C17D23 (1)
Weight, g/mol:	391.200825
ΔH_f, kcal/mol:	-84.04
Dipole, Da:	3.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.857707
Charge, e:	0

Chem-info

IUPAC name:

8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1OCC(C[N+]2=C(N=C3C2C(=O)N(C(=O)N3C)C)NN)O

DOS

IR

Vibrations