Geometry & MOs

Info

ID:

15697

PubChem CID:

447416

Reduced:

P2N6O19C30H40 (1)

Stoich.:

A2B6C19D30E40 (1)

Weight, g/mol:

850.182347

ΔHf, kcal/mol:

-956.24

Dipole, Da:

6.38

IP(EA), eV:

 -9.78(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O

DOS

IR

Vibrations