Geometry & MOs

Info

ID:

161979

PubChem CID:

57393225

Reduced:

ClN4O9C41H67 (1)

Stoich.:

AB4C9D41E67 (1)

Weight, g/mol:

816.126875

ΔHf, kcal/mol:

-439.39

Dipole, Da:

4.18

IP(EA), eV:

 -8.69(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-N-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphonamidic acid

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)CCCNC3=C4C=C(C=CC4=NC=C3)Cl)O)(C)O)C)C)C)O)(C)O

DOS

IR

Vibrations