Geometry & MOs

Info

ID:

424116

PubChem CID:

135121384

Reduced:

O2N4C21H30 (2)

Stoich.:

A2B4C21D30 (2)

Weight, g/mol:

1146.16341

ΔHf, kcal/mol:

-67.65

Dipole, Da:

2.51

IP(EA), eV:

 -7.82(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-3H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

Drug info:

PubChemData

Smile

CC1(C(NC2=CC(=C(C=C21)OCC3CC3)OCCCN4CC5=C(C4)C=C(C=C5)OCCC6=CN(N=N6)CC(=O)N7CCC(CC7)CCN8CCCC8)N)C

DOS

IR

Vibrations