Geometry & MOs

Info

ID:	7396
PubChem CID:	72408
Reduced:	BrSN3O3C8H10 (1)
Stoich.:	ABC3D3E8F10 (1)
Weight, g/mol:	306.96262
ΔH_f, kcal/mol:	-100.97
Dipole, Da:	4.06
IP(EA), eV:	-9.63(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-5-bromo-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

Drug info:

PubChemData

Smile

C1[C@@H](O[C@@H](S1)CO)N2C=C(C(=NC2=O)N)Br

DOS

IR

Vibrations