Geometry & MOs

Info

ID:

219338

PubChem CID:

85098819

Reduced:

F3N4O10H41C42 (1)

Stoich.:

A3B4C10D41E42 (1)

Weight, g/mol:

817.11089

ΔHf, kcal/mol:

-428.11

Dipole, Da:

11.56

IP(EA), eV:

 -9.48(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)OCC2C(CC(O2)N3C=C(C4C3N(C(=O)N(C4=O)COC)COCC5=CC=CC=C5)C#CCNC(=O)C(F)(F)F)OC(=O)C6=CC=C(C=C6)C

DOS

IR

Vibrations