Geometry & MOs

Info

ID:	17383
PubChem CID:	494929
Reduced:	N5O6C12H19 (1)
Stoich.:	A5B6C12D19 (1)
Weight, g/mol:	329.133533
ΔH_f, kcal/mol:	-186.83
Dipole, Da:	2.83
IP(EA), eV:	-6.44(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2-hydroxyethyl)-1H-purine-3,9-diium-6-one

Drug info:

PubChemData

Smile

C1=[N+](C2=C(N1CCO)C(=O)NC(=[NH+]2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

DOS

IR

Vibrations