Geometry & MOs

Info

ID:	228057
PubChem CID:	87563292
Reduced:	FePO2S2C4H10 (1)
Stoich.:	ABC2D2E4F10 (1)
Weight, g/mol:	267.085521
ΔH_f, kcal/mol:	-204.95
Dipole, Da:	5.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751893
Charge, e:	0

Chem-info

IUPAC name:

6-[[(2R,3R,4S,5R)-4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one

Drug info:

PubChemData

Smile

CCS(=P([O-])([O-])[S-])CC.[Fe+3]

DOS

IR

Vibrations