Geometry & MOs

Info

ID:

339174

PubChem CID:

127260553

Reduced:

BrSP2N7O16C25H30 (1)

Stoich.:

ABC2D7E16F25G30 (1)

Weight, g/mol:

858.02066

ΔHf, kcal/mol:

-727.34

Dipole, Da:

8.98

IP(EA), eV:

 -9.04(-1.93)

Spin(Sz, S2):

 None, None

Charge, e:

 1

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 hydrogen phosphate

Drug info:

PubChemData

Smile

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C5=NC=NC(=C5N=C4SCC(=O)C(=O)CBr)N)O)O)O)O)C(=O)N

DOS

IR

Vibrations