Geometry & MOs

Info

ID:

83646

PubChem CID:

49859593

Reduced:

N8O8C19H37 (1)

Stoich.:

A8B8C19D37 (1)

Weight, g/mol:

1053.344876

ΔHf, kcal/mol:

-300.14

Dipole, Da:

8.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.766037

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] (5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenethioate

Drug info:

PubChemData

Smile

C1C(C2C(C(=O)N1)[NH+]=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)CC(CCC[NH3+])[NH3+])O

DOS

IR

Vibrations