Geometry & MOs

Info

ID:

161365

PubChem CID:

57391461

Reduced:

P3N11O17C21H31 (1)

Stoich.:

A3B11C17D21E31 (1)

Weight, g/mol:

852.183047

ΔHf, kcal/mol:

-729.27

Dipole, Da:

10.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.857364

Charge, e:

 0

Chem-info

IUPAC name:

triazanium;[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxidopurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]amino]phosphinate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations