Geometry & MOs

Info

ID:

215745

PubChem CID:

85085180

Reduced:

S2N11O15C65H107 (1)

Stoich.:

A2B11C15D65E107 (1)

Weight, g/mol:

1366.384327

ΔHf, kcal/mol:

-764.03

Dipole, Da:

2.69

IP(EA), eV:

 -8.98(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-(6-aminopurin-9-yl)-2-[[[2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-[[5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-3-yl] 2-(4-nitrophenyl)ethanesulfonate

Drug info:

PubChemData

Smile

CCCCCCCCCC(=O)NC(CCCN=C(N)NS(=O)(=O)C1=C(C(=C(C=C1C)OC)C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NC(CCCN=C(N)NS(=O)(=O)C2=C(C3=C(C(=C2C)C)OC(CC3)(C)C)C)C(=O)CCC(=O)O

DOS

IR

Vibrations