Geometry & MOs

Info

ID:

15568

PubChem CID:

444485

Reduced:

SP2N7O13C21H35 (1)

Stoich.:

AB2C7D13E21F35 (1)

Weight, g/mol:

687.148879

ΔHf, kcal/mol:

-650.35

Dipole, Da:

6.31

IP(EA), eV:

 -9.06(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

Drug info:

PubChemData

Smile

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O

DOS

IR

Vibrations