Geometry & MOs

Info

ID:

16002

PubChem CID:

457605

Reduced:

Cl2N8O12C29H48 (1)

Stoich.:

A2B8C12D29E48 (1)

Weight, g/mol:

770.276874

ΔHf, kcal/mol:

-503.35

Dipole, Da:

6.51

IP(EA), eV:

 -9.04(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;1-(3,5-dichlorophenyl)-N-methylmethanamine

Drug info:

PubChemData

Smile

C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.CNCC1=CC(=CC(=C1)Cl)Cl

DOS

IR

Vibrations