Geometry & MOs

Info

ID:

339173

PubChem CID:

127260552

Reduced:

O5N7C15H23 (1)

Stoich.:

A5B7C15D23 (1)

Weight, g/mol:

857.01284

ΔHf, kcal/mol:

-159.99

Dipole, Da:

5.32

IP(EA), eV:

 -9.14(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Drug info:

PubChemData

Smile

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCCC[C@@H](C(=O)O)N)O)O)N

DOS

IR

Vibrations