Geometry & MOs

Info

ID:

162132

PubChem CID:

57393717

Reduced:

Cl2O4N6H22C27 (1)

Stoich.:

A2B4C6D22E27 (1)

Weight, g/mol:

938.462353

ΔHf, kcal/mol:

0.78

Dipole, Da:

4.86

IP(EA), eV:

 -8.66(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-N-[[3-[3-[[[(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoyl]amino]methyl]phenyl]phenyl]methyl]-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanamide

Drug info:

PubChemData

Smile

COC(=O)C1=NN(C2(C1)C3N(N=C(N3C4=CC=CC=C4N2)C(=O)OC)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl

DOS

IR

Vibrations