Geometry & MOs

Info

ID:	218720
PubChem CID:	85089858
Reduced:	BrClO4N6C18H20 (1)
Stoich.:	ABC4D6E18F20 (1)
Weight, g/mol:	419.123456
ΔH_f, kcal/mol:	-78.99
Dipole, Da:	27.81
IP(EA), eV:	-7.89(-2.58)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-[6-amino-1-[(3-chlorophenyl)methyl]purin-1-ium-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

Drug info:

PubChemData

Smile

CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C[N+](=C3N)CC4=CC(=CC=C4)Cl)O)O.[Br-]

DOS

IR

Vibrations