Geometry & MOs

Info

ID:

83642

PubChem CID:

49859564

Reduced:

O17C27H28 (1)

Stoich.:

A17B27C28 (1)

Weight, g/mol:

869.102453

ΔHf, kcal/mol:

-636.77

Dipole, Da:

14.35

IP(EA), eV:

 -9.11(-2.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-4-chlorobut-2-enethioate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O

DOS

IR

Vibrations