Geometry & MOs

Info

ID:	193357
PubChem CID:	78381103
Reduced:	N5O5C19H24 (1)
Stoich.:	A5B5C19D24 (1)
Weight, g/mol:	402.177744
ΔH_f, kcal/mol:	-98.66
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800647
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CO[N+]2=C(C3=C(N=C2)N(C=N3)C4C(C(C(O4)CO)O)O)NC

DOS

IR

Vibrations