Geometry & MOs

Info

ID:	229615
PubChem CID:	87568175
Reduced:	FSN3O4C27H32 (1)
Stoich.:	ABC3D4E27F32 (1)
Weight, g/mol:	461.103686
ΔH_f, kcal/mol:	-135.12
Dipole, Da:	3.41
IP(EA), eV:	-9.06(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[6-amino-8-(2-chloro-5-nitrophenyl)sulfanylpurin-9-yl]ethyl]piperidine-1-carbaldehyde

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C\C2=NN(C=C2)CCCCC(=O)O)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations