Geometry & MOs

Info

ID:	44468
PubChem CID:	10503679
Reduced:	N5O7C20H27 (1)
Stoich.:	A5B7C20D27 (1)
Weight, g/mol:	449.136905
ΔH_f, kcal/mol:	-235.09
Dipole, Da:	7.92
IP(EA), eV:	-9.48(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[3-[3-[(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1[C@H](C(=NO1)C2=CC=C(C=C2)C(=N)N)O)C(=O)O

DOS

IR

Vibrations