Geometry & MOs

Info

ID:

179606

PubChem CID:

76509703

Reduced:

SO3N6C20H35 (1)

Stoich.:

AB3C6D20E35 (1)

Weight, g/mol:

678.132598

ΔHf, kcal/mol:

-138.46

Dipole, Da:

3.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755447

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-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate

Drug info:

PubChemData

Smile

CCCCN1C(CC(=O)N(C1=S)CCCC)NC2=[N+](C(=O)N(C(=O)C2N)CC)CC

DOS

IR

Vibrations