Geometry & MOs

Info

ID:

443579

PubChem CID:

135259391

Reduced:

SN3O8C31H33 (1)

Stoich.:

AB3C8D31E33 (1)

Weight, g/mol:

608.230471

ΔHf, kcal/mol:

-270.84

Dipole, Da:

10.36

IP(EA), eV:

 -8.92(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[2-[[(3aR,6aS)-5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC)OC4C[C@@H]5CC(=O)C[C@@H]5C4)C(C)(C)C(=O)O)C6=NC=CO6

DOS

IR

Vibrations