Geometry & MOs

Info

ID:	10255
PubChem CID:	99528
Reduced:	BrN4O5C10H11 (1)
Stoich.:	AB4C5D10E11 (1)
Weight, g/mol:	345.99128
ΔH_f, kcal/mol:	-152.26
Dipole, Da:	12.86
IP(EA), eV:	-9.28(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-bromo-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

Drug info:

PubChemData

Smile

C1=NC(=O)C2=C(N1)N(C(=N2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

DOS

IR

Vibrations