Geometry & MOs

Info

ID:

191616

PubChem CID:

78168732

Reduced:

PN6O16C31H46 (1)

Stoich.:

AB6C16D31E46 (1)

Weight, g/mol:

522.080448

ΔHf, kcal/mol:

-704.06

Dipole, Da:

20.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.764539

Charge, e:

 0

Chem-info

IUPAC name:

[2-[[hydroxy-[hydroxy(phenoxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] acetate

Drug info:

PubChemData

Smile

CC1C(N(C2C(=N1)NC(=NC2=O)N)C)C(C)NC3=CC=C(C=C3)CC(C(C(COC4C(C(C(O4)COP(=O)([O-])OC(CCC(=O)O)C(=O)O)O)O)O)O)O

DOS

IR

Vibrations