Geometry & MOs

Info

ID:

16785

PubChem CID:

476805

Reduced:

PS2N5O21C34H50 (1)

Stoich.:

AB2C5D21E34F50 (1)

Weight, g/mol:

959.217733

ΔHf, kcal/mol:

-937.46

Dipole, Da:

6.77

IP(EA), eV:

 -9.29(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]phosphoryl]oxyethylsulfanyl]oxan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCS[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OCCS[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N=[N+]=[N-]

DOS

IR

Vibrations