Geometry & MOs

Info

ID:	85053
PubChem CID:	49871487
Reduced:	S2O4H32C35 (1)
Stoich.:	A2B4C32D35 (1)
Weight, g/mol:	314.13789
ΔH_f, kcal/mol:	-35.0
Dipole, Da:	5.81
IP(EA), eV:	-8.79(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[(4-methoxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=C(C=C(S1)/C=C/C(=O)C2=CC=C(C=C2)OC)C3=C(CCC3)C4=C(SC(=C4)/C=C/C(=O)C5=CC=C(C=C5)OC)C

DOS

IR

Vibrations