Geometry & MOs

Info

ID:

16910

PubChem CID:

479311

Reduced:

P2N11O17C60H97 (1)

Stoich.:

A2B11C17D60E97 (1)

Weight, g/mol:

1305.653915

ΔHf, kcal/mol:

-792.68

Dipole, Da:

9.51

IP(EA), eV:

 -9.23(-3.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S,5R)-3-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O2)COP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)NC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-]

DOS

IR

Vibrations