Geometry & MOs

Info

ID:	317482
PubChem CID:	126638556
Reduced:	ClO2N3C13H14 (2)
Stoich.:	AB2C3D13E14 (2)
Weight, g/mol:	407.159354
ΔH_f, kcal/mol:	-76.98
Dipole, Da:	10.04
IP(EA), eV:	-8.66(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-methylquinolin-7-yl)oxymethyl]oxolane-3,4-diol

Drug info:

PubChemData

Smile

CC(C)(O)O[C@@H]1C[C@H](O[C@H]1N2C=CC3=C(N=C(N=C32)Cl)/N=C/N(C)C)COC4=CC5=NC=C(C=C5C=C4)Cl

DOS

IR

Vibrations