Geometry & MOs

Info

ID:

223123

PubChem CID:

85334537

Reduced:

O12N19C53H89 (1)

Stoich.:

A12B19C53D89 (1)

Weight, g/mol:

1187.180159

ΔHf, kcal/mol:

-520.3

Dipole, Da:

6.78

IP(EA), eV:

 -8.35(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[3-[1-[6-[2-[[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]disulfanyl]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O)N

DOS

IR

Vibrations