Geometry & MOs

Info

ID:	222059
PubChem CID:	85293698
Reduced:	ClPN4O8C20H22 (1)
Stoich.:	ABC4D8E20F22 (1)
Weight, g/mol:	516.212118
ΔH_f, kcal/mol:	-340.44
Dipole, Da:	5.52
IP(EA), eV:	-9.57(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-acetyl-N-[4-hydroxy-5-(hydroxymethyl)-2-[6-(1-phenylethylamino)purin-9-yl]oxolan-3-yl]benzamide

Drug info:

PubChemData

Smile

CC(=O)NC1=NC(=O)N(C=C1)C2CC(C(O2)CO)OP(=O)(OCCC#N)OC3=CC=CC=C3Cl

DOS

IR

Vibrations