Geometry & MOs

Info

ID:	165283
PubChem CID:	74526102
Reduced:	SO3N4C18H22 (1)
Stoich.:	AB3C4D18E22 (1)
Weight, g/mol:	426.152575
ΔH_f, kcal/mol:	-81.36
Dipole, Da:	2.46
IP(EA), eV:	-9.13(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=O)C3C(N=C(N3C)SCC(=O)C)N(C2=O)C

DOS

IR

Vibrations