Geometry & MOs

Info

ID:

1966

PubChem CID:

5444

Reduced:

SP3N7O16C21H27 (1)

Stoich.:

AB3C7D16E21F27 (1)

Weight, g/mol:

758.044785

ΔHf, kcal/mol:

-674.39

Dipole, Da:

24.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.800964

Charge, e:

 -1

Chem-info

IUPAC name:

[2-(6-aminopurin-9-yl)-5-[[[[3,4-dihydroxy-5-[3-(C-sulfanylcarbonimidoyl)pyridin-1-ium-1-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate

Drug info:

PubChemData

Smile

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)[O-])O)O)O)C(=N)S

DOS

IR

Vibrations