Geometry & MOs

Info

ID:	307940
PubChem CID:	125310815
Reduced:	PSN4O6C34H57 (1)
Stoich.:	ABC4D6E34F57 (1)
Weight, g/mol:	453.04702
ΔH_f, kcal/mol:	-377.3
Dipole, Da:	7.61
IP(EA), eV:	-9.26(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5S)-4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-5H-pyrimidin-5-yl]-4-bromobenzamide

Drug info:

PubChemData

Smile

CCO[P@](=O)(CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)OCC3=CC=CC=C3

DOS

IR

Vibrations