Geometry & MOs

Info

ID:	166557
PubChem CID:	74708408
Reduced:	BrSN3O3C15H19 (1)
Stoich.:	ABC3D3E15F19 (1)
Weight, g/mol:	299.159354
ΔH_f, kcal/mol:	-78.88
Dipole, Da:	6.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755052
Charge, e:	2

Chem-info

IUPAC name:

[3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-hydroxypropyl]-(2-hydroxyethyl)azanium

Drug info:

PubChemData

Smile

C1CC2NC(CC(=O)[NH+]2CC1Br)CSC3=C(C=CC=N3)C(=O)O

DOS

IR

Vibrations