Geometry & MOs

Info

ID:	339552
PubChem CID:	127261542
Reduced:	FSN5O5C20H22 (1)
Stoich.:	ABC5D5E20F22 (1)
Weight, g/mol:	411.194026
ΔH_f, kcal/mol:	-176.53
Dipole, Da:	3.5
IP(EA), eV:	-8.9(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,4S,5R)-2-(2-amino-6-octylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)CCCSC2=NC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)F

DOS

IR

Vibrations