Geometry & MOs

Info

ID:	177149
PubChem CID:	76141422
Reduced:	N2S2O3C16H20 (1)
Stoich.:	A2B2C3D16E20 (1)
Weight, g/mol:	437.255266
ΔH_f, kcal/mol:	-116.03
Dipole, Da:	3.79
IP(EA), eV:	-9.14(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(benzhydryloxymethyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione;ethane

Drug info:

PubChemData

Smile

C1C2C(C(S1)CCCCC(=O)OC3=CC=CC=C3S)NC(=O)N2

DOS

IR

Vibrations