Geometry & MOs

Info

ID:

12065

PubChem CID:

128686

Reduced:

O7N10C17H28 (1)

Stoich.:

A7B10C17D28 (1)

Weight, g/mol:

484.214243

ΔHf, kcal/mol:

-256.81

Dipole, Da:

8.49

IP(EA), eV:

 -9.26(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R)-3-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-4,5-dihydroxyoxane-2-carboxamide

Drug info:

PubChemData

Smile

CNCC(=O)N[C@H](CN=C(N)N)C(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)N)N2C=CC(=NC2=O)N)O)O

DOS

IR

Vibrations