Geometry & MOs

Info

ID:

2126

PubChem CID:

5892

Reduced:

P2N7O14C21H27 (1)

Stoich.:

A2B7C14D21E27 (1)

Weight, g/mol:

663.109123

ΔHf, kcal/mol:

-648.62

Dipole, Da:

4.58

IP(EA), eV:

 -9.31(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Drug info:

PubChemData

Smile

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N

DOS

IR

Vibrations