Geometry & MOs

Info

ID:

398330

PubChem CID:

135032834

Reduced:

PN2O10C22H28 (1)

Stoich.:

AB2C10D22E28 (1)

Weight, g/mol:

512.155982

ΔHf, kcal/mol:

-465.99

Dipole, Da:

6.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.890512

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)[C@H]2C[C@H]([C@H](O2)COP(=O)([O-])O[C@@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)C)O

DOS

IR

Vibrations