Geometry & MOs

Info

ID:

405417

PubChem CID:

135073861

Reduced:

SP3N8O17C30H45 (1)

Stoich.:

AB3C8D17E30F45 (1)

Weight, g/mol:

953.194523

ΔHf, kcal/mol:

-877.28

Dipole, Da:

13.31

IP(EA), eV:

 -9.05(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[3-[[(2S)-4-[[[(2S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-amino-3-(1H-indol-3-yl)propanethioate

Drug info:

PubChemData

Smile

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1C(C([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)[C@H](CC4=CC=CC=C4)N)O

DOS

IR

Vibrations