Geometry & MOs

Info

ID:	166339
PubChem CID:	74672964
Reduced:	OCl2N4H15C19 (1)
Stoich.:	AB2C4D15E19 (1)
Weight, g/mol:	450.226705
ΔH_f, kcal/mol:	62.33
Dipole, Da:	5.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.280359
Charge, e:	0

Chem-info

IUPAC name:

7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(3-phenylmethoxyphenyl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

C1CCN(C1)C2=NC=C(C=N2)C=CC3=NC4=C(C=C3)C(=CC(=C4[O-])Cl)Cl

DOS

IR

Vibrations