Geometry & MOs

Info

ID:

82813

PubChem CID:

49856591

Reduced:

BrFO3N4C12H14 (1)

Stoich.:

ABC3D4E12F14 (1)

Weight, g/mol:

566.13487

ΔHf, kcal/mol:

-129.9

Dipole, Da:

2.09

IP(EA), eV:

 -8.82(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamothioylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Drug info:

PubChemData

Smile

C[C@]1([C@@H]([C@H](O[C@@H]1N2C=C(C3=C(N=CN=C32)N)Br)CO)O)F

DOS

IR

Vibrations