Geometry & MOs

Info

ID:	185728
PubChem CID:	77340536
Reduced:	NaSN2O6C17H17 (1)
Stoich.:	ABC2D6E17F17 (1)
Weight, g/mol:	196.05964
ΔH_f, kcal/mol:	-247.88
Dipole, Da:	13.76
IP(EA), eV:	-8.66(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-acetyl-4,5-dihydro-3H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC(=O)OCC1(CN2C(C(C2=O)NC(=O)C3=CC=CC=C3)SC1)C(=O)[O-].[Na+]

DOS

IR

Vibrations