Geometry & MOs

Info

ID:	7423
PubChem CID:	72516
Reduced:	SN3O5C8H11 (1)
Stoich.:	AB3C5D8E11 (1)
Weight, g/mol:	261.041942
ΔH_f, kcal/mol:	-157.39
Dipole, Da:	6.25
IP(EA), eV:	-9.88(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanyl-1,2,4-triazin-5-one

Drug info:

PubChemData

Smile

C1=NN(C(=NC1=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

DOS

IR

Vibrations