Geometry & MOs

Info

ID:

191110

PubChem CID:

78105476

Reduced:

N2O5H32C38 (1)

Stoich.:

A2B5C32D38 (1)

Weight, g/mol:

1326.118384

ΔHf, kcal/mol:

-68.03

Dipole, Da:

6.78

IP(EA), eV:

 -9.07(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-[4-[1-[[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinothioyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C(C12C(=C(C3=CC=C(C=C3)C)O)C(=O)C(=O)N2C4=CC=C(C=C4)C)C5=CC=C(C=C5)C)C6=CC=CC=C6

DOS

IR

Vibrations