Geometry & MOs

Info

ID:

15606

PubChem CID:

445582

Reduced:

P2N7O14C21H28 (1)

Stoich.:

A2B7C14D21E28 (1)

Weight, g/mol:

664.116948

ΔHf, kcal/mol:

-586.18

Dipole, Da:

7.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.936935

Charge, e:

 1

Chem-info

IUPAC name:

[[(2R,3S,4R,5S)-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 hydrogen 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