Geometry & MOs

Info

ID:

127166

PubChem CID:

50993138

Reduced:

SN6O7C36H36 (1)

Stoich.:

AB6C7D36E36 (1)

Weight, g/mol:

681.22572

ΔHf, kcal/mol:

-140.15

Dipole, Da:

6.17

IP(EA), eV:

 -8.93(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-hexylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

CCCCCCSC1=NC(=C2C(=N1)N(N=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)N

DOS

IR

Vibrations