Geometry & MOs

Info

ID:	229198
PubChem CID:	87567163
Reduced:	NSO4C20H33 (1)
Stoich.:	ABC4D20E33 (1)
Weight, g/mol:	587.99404
ΔH_f, kcal/mol:	-175.15
Dipole, Da:	6.4
IP(EA), eV:	-9.19(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3S,4S,5S)-4-[2-chloro-6-[(2-chloro-5-iodophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

Drug info:

PubChemData

Smile

CCCC[N+]1(CCCC(=O)C1)CCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

DOS

IR

Vibrations