Geometry & MOs

Info

ID:	127137
PubChem CID:	50992192
Reduced:	O4N5H25C26 (1)
Stoich.:	A4B5C25D26 (1)
Weight, g/mol:	368.123303
ΔH_f, kcal/mol:	-38.7
Dipole, Da:	12.54
IP(EA), eV:	-8.51(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3H-purin-8-yl]benzonitrile

Drug info:

PubChemData

Smile

C1[C@@H]([C@H](O[C@H]1N2C(=NC3=C2NC(=NC3=O)N)/C=C/C4=CC=C(C=C4)/C=C/C5=CC=CC=C5)CO)O

DOS

IR

Vibrations