Geometry & MOs

Info

ID:

80009

PubChem CID:

49832176

Reduced:

N6O13C28H52 (1)

Stoich.:

A6B13C28D52 (1)

Weight, g/mol:

660.317765

ΔHf, kcal/mol:

-585.4

Dipole, Da:

8.03

IP(EA), eV:

 -9.49(0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-[(2,3-dihydroxypropylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea

Drug info:

PubChemData

Smile

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C2(CC(C2)N)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CNCC5CC(C5)N)O)O)O)N

DOS

IR

Vibrations