Geometry & MOs

Info

ID:	12301
PubChem CID:	134362
Reduced:	ClN4O5C9H15 (1)
Stoich.:	AB4C5D9E15 (1)
Weight, g/mol:	294.073097
ΔH_f, kcal/mol:	-195.09
Dipole, Da:	7.83
IP(EA), eV:	-9.23(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-iminopyrazin-2-one;hydrochloride

Drug info:

PubChemData

Smile

C1=CN(C(=N)C(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N.Cl

DOS

IR

Vibrations