Geometry & MOs

Info

ID:	167982
PubChem CID:	74908987
Reduced:	SO5N6C18H19 (1)
Stoich.:	AB5C6D18E19 (1)
Weight, g/mol:	368.13925
ΔH_f, kcal/mol:	-121.52
Dipole, Da:	1.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.874120
Charge, e:	1

Chem-info

IUPAC name:

N-(oxolan-2-ylmethyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C(=C(S1)NC(=O)C[N+]2=CN=C3C2C(=O)N(C(=O)N3C)C)C#N)C

DOS

IR

Vibrations