Geometry & MOs

Info

ID:

431013

PubChem CID:

135171083

Reduced:

PSO2N5C19H20 (1)

Stoich.:

ABC2D5E19F20 (1)

Weight, g/mol:

657.121025

ΔHf, kcal/mol:

-19.86

Dipole, Da:

5.9

IP(EA), eV:

 -8.33(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-9-[(1S,6R,10S,15R)-17-(2,6-diaminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=CC3=C(C=C2)N/C(=C/4\C(=O)C5=C(N(C4=O)P)SC=C5)/N3

DOS

IR

Vibrations