Geometry & MOs

Info

ID:	1822
PubChem CID:	5129
Reduced:	SN5O6C17H17 (1)
Stoich.:	AB5C6D17E17 (1)
Weight, g/mol:	419.089954
ΔH_f, kcal/mol:	-87.01
Dipole, Da:	6.44
IP(EA), eV:	-9.36(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]

DOS

IR

Vibrations