Geometry & MOs

Info

ID:

15596

PubChem CID:

445337

Reduced:

SP3N7O18C25H42 (1)

Stoich.:

AB3C7D18E25F42 (1)

Weight, g/mol:

853.15199

ΔHf, kcal/mol:

-959.33

Dipole, Da:

4.76

IP(EA), eV:

 -9.06(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

C[C@H](CSCCNC(=O)CCNC(=O)[C@@H](C(C)(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)OP(=O)(O)O)O)C(=O)O

DOS

IR

Vibrations