Geometry & MOs

Info

ID:

15406

PubChem CID:

440563

Reduced:

SP3N7O18C25H42 (1)

Stoich.:

AB3C7D18E25F42 (1)

Weight, g/mol:

853.15199

ΔHf, kcal/mol:

-963.95

Dipole, Da:

12.69

IP(EA), eV:

 -9.15(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[3-[[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]ethyl] 3-hydroxybutanethioate

Drug info:

PubChemData

Smile

CC(CC(=O)SCCNC(=O)CCNC(=O)C(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)O

DOS

IR

Vibrations