Geometry & MOs

Info

ID:

309926

PubChem CID:

126567781

Reduced:

FSP2N11O14C55H55 (1)

Stoich.:

ABC2D11E14F55G55 (1)

Weight, g/mol:

564.176875

ΔHf, kcal/mol:

-404.47

Dipole, Da:

14.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.791703

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5R)-4-benzoyloxy-3-fluoro-5-[5-(2-methylpropanoylamino)-7-oxo-2H-triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

CC(C)C(=O)NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(OCCC#N)O[C@H]4C[C@@H](O[C@@H]4COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)N8C=NC9=C(N=CN=C98)NC(=O)C1=CC=CC=C1)F)O[P+](=O)O

DOS

IR

Vibrations