Geometry & MOs

Info

ID:

328848

PubChem CID:

126728360

Reduced:

N17O28C81H113 (1)

Stoich.:

A17B28C81D113 (1)

Weight, g/mol:

413.092277

ΔHf, kcal/mol:

-1226.4

Dipole, Da:

14.07

IP(EA), eV:

 -8.94(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(5Z)-5-[[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphite

Drug info:

PubChemData

Smile

CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCNC(=O)OC\4CCCCC/C=C4)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C5=CC=CC=C5N)C

DOS

IR

Vibrations