Geometry & MOs

Info

ID:

214970

PubChem CID:

85083935

Reduced:

PS3O7N8C23H29 (1)

Stoich.:

AB3C7D8E23F29 (1)

Weight, g/mol:

657.113721

ΔHf, kcal/mol:

-228.11

Dipole, Da:

13.8

IP(EA), eV:

 -8.47(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

7-[[2-(2-amino-1,3-thiazol-4-yl)-3-dimethoxyphosphorylprop-2-enoyl]amino]-3-[2-(4,6-diamino-1,5-dimethylpyrimidin-1-ium-2-yl)sulfanylethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(N=C([N+](=C1N)C)SCCC2=C(N3C(C(C3=O)NC(=O)C(=CP(=O)(OC)OC)C4=CSC(=N4)N)SC2)C(=O)[O-])N

DOS

IR

Vibrations