Geometry & MOs

Info

ID:	219676
PubChem CID:	85164444
Reduced:	SN5O7H25C26 (1)
Stoich.:	AB5C7D25E26 (1)
Weight, g/mol:	552.170372
ΔH_f, kcal/mol:	-126.22
Dipole, Da:	3.87
IP(EA), eV:	-9.52(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(8-acetyl-5-methyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2,3,4,5-tetraacetyloxypentyl] acetate

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)NC1=NC(=O)C2C=C(C=NC2=N1)C#CC3=CC=C(S3)C(=O)N4C(CC4C(=O)OC)C(=O)OC

DOS

IR

Vibrations