Geometry & MOs

Info

ID:

232308

PubChem CID:

87575954

Reduced:

O12N13C48H53 (1)

Stoich.:

A12B13C48D53 (1)

Weight, g/mol:

1279.446135

ΔHf, kcal/mol:

-287.32

Dipole, Da:

12.36

IP(EA), eV:

 -8.26(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

diethyl 2-(acetyloxymethoxymethyl)-2-[[[2-(acetyloxymethoxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2R,3R,4R,5R)-3-methoxy-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(4-oxopentanoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate

Drug info:

PubChemData

Smile

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)N(C=O)[C@@H](CCC(=O)NCCOCCOCCOCCNC(=O)COC4=CC=C(C=C4)C5=NNC6=C5C(=O)C7=C6C=CC=C7NC(=O)OC)C(=O)O

DOS

IR

Vibrations