Geometry & MOs

Info

ID:

431227

PubChem CID:

135171297

Reduced:

PSO3N5C22H28 (1)

Stoich.:

ABC3D5E22F28 (1)

Weight, g/mol:

626.103978

ΔHf, kcal/mol:

-45.01

Dipole, Da:

5.7

IP(EA), eV:

 -8.05(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C(C1=NC2=C(N1)C=C(C=C2)N3CCN(CC3)C)C(=O)C4=CSC=C4NCP

DOS

IR

Vibrations