Geometry & MOs

Info

ID:

124869

PubChem CID:

50900293

Reduced:

SP3N9O17C28H50 (1)

Stoich.:

AB3C9D17E28F50 (1)

Weight, g/mol:

893.194523

ΔHf, kcal/mol:

-937.94

Dipole, Da:

6.46

IP(EA), eV:

 -8.72(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxo-2-piperazin-1-ylethyl)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)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCCCCN)O

DOS

IR

Vibrations