Geometry & MOs

Info

ID:

168923

PubChem CID:

75041410

Reduced:

P4N10O20C22H37 (1)

Stoich.:

A4B10C20D22E37 (1)

Weight, g/mol:

881.082306

ΔHf, kcal/mol:

-981.07

Dipole, Da:

3.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.784577

Charge, e:

 1

Chem-info

IUPAC name:

[5-(2-amino-7-methyl-6-oxo-5H-purin-7-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[5-(2-amino-6-oxo-5H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid

Drug info:

PubChemData

Smile

CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6C5NC(NC6=O)N)O)O)O)O)O

DOS

IR

Vibrations