Geometry & MOs

Info

ID:	14734
PubChem CID:	419226
Reduced:	N6O6C17H18 (1)
Stoich.:	A6B6C17D18 (1)
Weight, g/mol:	402.128782
ΔH_f, kcal/mol:	-80.03
Dipole, Da:	6.68
IP(EA), eV:	-9.35(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(hydroxymethyl)-5-[6-imino-1-[(4-nitrophenyl)methyl]purin-9-yl]oxolane-3,4-diol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C=NC3=C(C2=N)N=CN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]

DOS

IR

Vibrations