Geometry & MOs

Info

ID:

310001

PubChem CID:

126572616

Reduced:

PN10O13H68C76 (1)

Stoich.:

AB10C13D68E76 (1)

Weight, g/mol:

760.215897

ΔHf, kcal/mol:

-188.53

Dipole, Da:

7.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.803273

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxido-oxophosphanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4C[C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)O[P+](=O)O[C@@H]8C[C@H](O[C@H]8N9C=NC1=C(N=CN=C19)NC(=O)C1=CC=CC=C1)COC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC

DOS

IR

Vibrations