Geometry & MOs

Info

ID:	59121
PubChem CID:	24771068
Reduced:	SO3N4C24H27 (1)
Stoich.:	AB3C4D24E27 (1)
Weight, g/mol:	410.183316
ΔH_f, kcal/mol:	-9.9
Dipole, Da:	5.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.991600
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

Drug info:

PubChemData

Smile

CC[N+](CC)(CCC(=O)N)C1=CC2=C(C=C1)C=NN2S(=O)(=O)C3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations