Geometry & MOs

Info

ID:

308537

PubChem CID:

125333430

Reduced:

FSN3O7C32H46 (1)

Stoich.:

ABC3D7E32F46 (1)

Weight, g/mol:

635.30405

ΔHf, kcal/mol:

-359.85

Dipole, Da:

4.04

IP(EA), eV:

 -9.34(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[(4R,6R)-6-[(E)-2-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Drug info:

PubChemData

Smile

CC(C)C1=NC(=NC(=C1/C=C/[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)N(C)S(=O)(=O)CC(C)(C)O

DOS

IR

Vibrations