Geometry & MOs

Info

ID:

339175

PubChem CID:

127260554

Reduced:

BrSP2N7O16C25H31 (1)

Stoich.:

ABC2D7E16F25G31 (1)

Weight, g/mol:

548.90382

ΔHf, kcal/mol:

-689.3

Dipole, Da:

9.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.816872

Charge, e:

 0

Chem-info

IUPAC name:

disodium;(2R,3R,4S,5R)-2-[6-(bromoamino)purin-9-yl]-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate

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