Geometry & MOs

Info

ID:

162527

PubChem CID:

57394948

Reduced:

SN4O4C19H28 (1)

Stoich.:

AB4C4D19E28 (1)

Weight, g/mol:

878.022446

ΔHf, kcal/mol:

-119.43

Dipole, Da:

6.81

IP(EA), eV:

 -9.09(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 -4

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxidopurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1S(=O)(=O)NC2=C(N(N=C2C)C)N3CCOCC3)C)C)OC

DOS

IR

Vibrations