Geometry & MOs

Info

ID:

442945

PubChem CID:

135257012

Reduced:

SP2N5O12C22H30 (1)

Stoich.:

AB2C5D12E22F30 (1)

Weight, g/mol:

651.116517

ΔHf, kcal/mol:

-497.46

Dipole, Da:

14.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758686

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3S)-5-(6-aminopurin-9-yl)-3-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] methyl hydrogen phosphate

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1)OC)CSCO[C@H]2C[C@@H](OC2COP(=O)(O)O[P+](=O)O)CN3C=NC4=C3NC(=NC4=O)N)OC

DOS

IR

Vibrations