Geometry & MOs

Info

ID:	193820
PubChem CID:	78442923
Reduced:	SN4O4C13H17 (1)
Stoich.:	AB4C4D13E17 (1)
Weight, g/mol:	337.198814
ΔH_f, kcal/mol:	-76.17
Dipole, Da:	5.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781015
Charge, e:	1

Chem-info

IUPAC name:

3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC(=C)CN1C2C(N=C1SCCC(=O)[O-])N(C(=O)NC2=O)C

DOS

IR

Vibrations