Geometry & MOs

Info

ID:	445763
PubChem CID:	135269373
Reduced:	O3N4C22H34 (1)
Stoich.:	A3B4C22D34 (1)
Weight, g/mol:	434.195405
ΔH_f, kcal/mol:	-71.86
Dipole, Da:	3.17
IP(EA), eV:	-8.47(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione

Drug info:

PubChemData

Smile

CCCCN1C(N(C2=C(C1=O)NC(=N2)O/C(=C/CCC)/C/C=C/3\CC3C)C)OC

DOS

IR

Vibrations