Geometry & MOs

Info

ID:	219118
PubChem CID:	85090605
Reduced:	BrPN5O8C19H27 (1)
Stoich.:	ABC5D8E19F27 (1)
Weight, g/mol:	565.184249
ΔH_f, kcal/mol:	-374.11
Dipole, Da:	2.49
IP(EA), eV:	-9.33(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methylpropyl 4-[3-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfinyl-2-hydroxypropoxy]benzoate

Drug info:

PubChemData

Smile

CC1N=C(NC(=O)N1C2CC(C(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)Br)O)N

DOS

IR

Vibrations