Geometry & MOs

Info

ID:

15680

PubChem CID:

447264

Reduced:

P5N25O36C50H62 (1)

Stoich.:

A5B25C36D50E62 (1)

Weight, g/mol:

1743.247738

ΔHf, kcal/mol:

-1551.29

Dipole, Da:

5.37

IP(EA), eV:

 -9.4(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5NC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8NC(=NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1NC(=NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1NC(=NC3=O)N)COP(=O)(O)O)O)O)NC(=NC2=O)N

DOS

IR

Vibrations