Geometry & MOs

Info

ID:

162528

PubChem CID:

57394954

Reduced:

P4N10C21O21H26 (1)

Stoich.:

A4B10C21D21E26 (1)

Weight, g/mol:

813.07959

ΔHf, kcal/mol:

-766.82

Dipole, Da:

9.26

IP(EA), eV:

 -8.89(-2.57)

Spin(Sz, S2):

 None, None

Charge, e:

 -3

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxidopurin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

Drug info:

PubChemData

Smile

CN1C=[N+](C2=C1C(=NC(=N2)N)[O-])[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=NC6=O)N)O)O)O)O

DOS

IR

Vibrations