Geometry & MOs

Info

ID:

15573

PubChem CID:

444633

Reduced:

P3N13O18C29H38 (1)

Stoich.:

A3B13C18D29E38 (1)

Weight, g/mol:

949.167062

ΔHf, kcal/mol:

-818.55

Dipole, Da:

10.19

IP(EA), eV:

 -9.23(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

Drug info:

PubChemData

Smile

C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5NC(=NC6=O)N)N7C=NC8=C(N=CN=C87)N)O

DOS

IR

Vibrations