Geometry & MOs

Info

ID:

1451

PubChem CID:

4481

Reduced:

P2N6O15C21H27 (1)

Stoich.:

A2B6C15D21E27 (1)

Weight, g/mol:

665.100963

ΔHf, kcal/mol:

-630.01

Dipole, Da:

13.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.079936

Charge, e:

 1

Chem-info

IUPAC name:

[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl 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=C4NC=NC5=O)O)O)O)O)C(=O)N

DOS

IR

Vibrations