Geometry & MOs

Info

ID:	193358
PubChem CID:	78381104
Reduced:	N5O5C19H24 (1)
Stoich.:	A5B5C19D24 (1)
Weight, g/mol:	424.14325
ΔH_f, kcal/mol:	-98.41
Dipole, Da:	4.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791600
Charge, e:	1

Chem-info

IUPAC name:

2-[1-[(2,4-difluorophenyl)methoxy]-6-(methylamino)purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CO[N+]2=C(C3=C(N=C2)N(C=N3)C4C(C(C(O4)CO)O)O)NC

DOS

IR

Vibrations