Geometry & MOs

Info

ID:	180807
PubChem CID:	76689279
Reduced:	ClNSO4H20C21 (1)
Stoich.:	ABCD4E20F21 (1)
Weight, g/mol:	319.16444
ΔH_f, kcal/mol:	-118.34
Dipole, Da:	8.5
IP(EA), eV:	-8.79(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-9-(5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl)-5H-purin-6-one

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC=CC2=C1N(C3=C2CCC3CC(=O)O)CC4=CC=C(C=C4)Cl

DOS

IR

Vibrations