Geometry & MOs

Info

ID:

442938

PubChem CID:

135257002

Reduced:

OBr2N2H16C30 (1)

Stoich.:

AB2C2D16E30 (1)

Weight, g/mol:

1350.335354

ΔHf, kcal/mol:

117.74

Dipole, Da:

0.78

IP(EA), eV:

 -8.82(-2.15)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-[6-[2-[[3-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=C3C(=C2)N4C(=N3)C5=C6C(=CC=C(C6=C(C=C5)Br)Br)C4=O)C7=CC=CC=C7

DOS

IR

Vibrations