Geometry & MOs

Info

ID:

79977

PubChem CID:

49831942

Reduced:

P3N7O18C26H42 (1)

Stoich.:

A3B7C18D26E42 (1)

Weight, g/mol:

861.211219

ΔHf, kcal/mol:

-932.95

Dipole, Da:

4.61

IP(EA), eV:

 -9.36(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (E)-5-[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]pent-2-enoate

Drug info:

PubChemData

Smile

CCOC(=O)/C=C/CCNC(=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

DOS

IR

Vibrations