Geometry & MOs

Info

ID:

15594

PubChem CID:

445300

Reduced:

SP3N7O16C21H42 (1)

Stoich.:

AB3C7D16E21F42 (1)

Weight, g/mol:

773.16216

ΔHf, kcal/mol:

-863.36

Dipole, Da:

5.57

IP(EA), eV:

 -8.0(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-[(6R)-6-amino-1,2,3,6,7,8-hexahydropurin-9-yl]-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4R,5S)-4-hydroxy-3-methyl-5-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]oxolan-3-yl]methyl hydrogen phosphate

Drug info:

PubChemData

Smile

C[C@]1(CO[C@@H]([C@@H]1O)NCCC(=O)NCCS)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3CNC4=C3NCN[C@H]4N)O)OP(=O)(O)O

DOS

IR

Vibrations