Geometry & MOs

Info

ID:

16817

PubChem CID:

477082

Reduced:

BrPN8O11C29H32 (1)

Stoich.:

ABC8D11E29F32 (1)

Weight, g/mol:

778.11115

ΔHf, kcal/mol:

-312.05

Dipole, Da:

5.58

IP(EA), eV:

 -8.63(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate

Drug info:

PubChemData

Smile

CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OC)OC5=CC=C(C=C5)[N+](=O)[O-])N=[N+]=[N-])OC)Br

DOS

IR

Vibrations