Geometry & MOs

Info

ID:

443166

PubChem CID:

135257917

Reduced:

O4N8C31H48 (1)

Stoich.:

A4B8C31D48 (1)

Weight, g/mol:

903.507906

ΔHf, kcal/mol:

-112.08

Dipole, Da:

2.69

IP(EA), eV:

 -8.59(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[2-amino-5-[2-[[1-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]methoxy]ethoxy]pyrimidin-4-yl]amino]-5-[(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexoxy]pentan-1-ol

Drug info:

PubChemData

Smile

CCCC[C@@H](CCOCC(C)C[C@@H](CO)NC1=NC(=NC=C1OC)N)NC2=NC(=NC=C2OCCCC3=CC=CC=C3)N

DOS

IR

Vibrations