Geometry & MOs

Info

ID:	159261
PubChem CID:	57269357
Reduced:	SN2O5C27H30 (1)
Stoich.:	AB2C5D27E30 (1)
Weight, g/mol:	492.098267
ΔH_f, kcal/mol:	-134.01
Dipole, Da:	6.35
IP(EA), eV:	-8.69(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,5R)-2-[6-[1-(1,3-benzothiazol-2-yloxy)propan-2-ylamino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Drug info:

PubChemData

Smile

CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC(=C2)CC3=CC=CO3)N(C1=O)CCN(C)C)C4=CC=C(C=C4)OC

DOS

IR

Vibrations