Geometry & MOs

Info

ID:

80476

PubChem CID:

49834649

Reduced:

FSN6O9C38H45 (1)

Stoich.:

ABC6D9E38F45 (1)

Weight, g/mol:

643.338835

ΔHf, kcal/mol:

-297.39

Dipole, Da:

11.11

IP(EA), eV:

 -9.26(-1.03)

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-[(3-aminopropylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea

Drug info:

PubChemData

Smile

C1CC/C=C\[C@@H]2CC2(NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@H](CC1)NC(=O)OCCCCOC5=CC(=C(C=C5)F)C6=NC(=CC=C6)C(=O)N4)C(=O)NS(=O)(=O)C7CC7

DOS

IR

Vibrations