Geometry & MOs

Info

ID:

168563

PubChem CID:

74989510

Reduced:

OCl2N2C20H27 (1)

Stoich.:

AB2C2D20E27 (1)

Weight, g/mol:

764.216685

ΔHf, kcal/mol:

-31.02

Dipole, Da:

4.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754766

Charge, e:

 -4

Chem-info

IUPAC name:

2-[[4-[2-[(2-amino-4-methyl-6-oxo-5H-pyrimidin-5-yl)-[[1-[4-hydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-yl]methyl]amino]ethyl-methylamino]benzoyl]amino]pentanedioate

Drug info:

PubChemData

Smile

C1CCC(C(C1)[NH+]2CCCC2)N3CCC(C3=O)C4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations