Geometry & MOs

Info

ID:	133454
PubChem CID:	51529678
Reduced:	BrFO2N4C26H28 (1)
Stoich.:	ABC2D4E26F28 (1)
Weight, g/mol:	402.185138
ΔH_f, kcal/mol:	-55.89
Dipole, Da:	4.57
IP(EA), eV:	-8.95(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

5-[(2R)-butan-2-yl]-3-[(2S)-butan-2-yl]-2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-6-oxopyrimidin-4-olate

Drug info:

PubChemData

Smile

C[C@@]12C[C@@H](CC(C1)(C)C)N(C2)CN3C4=C(C=C(C=C4)Br)/C(=N\NC(=O)C5=CC=C(C=C5)F)/C3=O

DOS

IR

Vibrations