Geometry & MOs

Info

ID:

83655

PubChem CID:

49859673

Reduced:

PC17O18H30 (1)

Stoich.:

AB17C18D30 (1)

Weight, g/mol:

903.131254

ΔHf, kcal/mol:

-830.83

Dipole, Da:

3.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753122

Charge, e:

 0

Chem-info

IUPAC name:

S-[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]ethyl] 2,5-dihydroxybenzenecarbothioate

Drug info:

PubChemData

Smile

C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)CO)O)O)O)O)O)O)O

DOS

IR

Vibrations