Geometry & MOs

Info

ID:

47635

PubChem CID:

10534551

Reduced:

BO4C23H25 (4)

Stoich.:

AB4C23D25 (4)

Weight, g/mol:

1506.208862

ΔHf, kcal/mol:

-269.26

Dipole, Da:

25.25

IP(EA), eV:

 -5.93(-2.6)

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)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)C4=CC=C(C=C4)C5C6=CC(=C(C=C6O)O)C(C7=CC(=C(C=C7O)O)C(C8=C(C=C(C(=C8)C(C9=C(C=C(C5=C9)O)O)C1=CC=C(C=C1)B1O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)O)O)C1=CC=C(C=C1)B1O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)C1=CC=C(C=C1)B1O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C

DOS

IR

Vibrations