Geometry & MOs

Info

ID:	46687
PubChem CID:	10526263
Reduced:	O3C21H23 (1)
Stoich.:	A3B21C23 (1)
Weight, g/mol:	423.059653
ΔH_f, kcal/mol:	-82.43
Dipole, Da:	1.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.392220
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S,5R)-5-[4-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

Drug info:

PubChemData

Smile

CCOC1=CC(=[O+]C2=C1C=C(C=C2)C(C)(C)C)C3=CC=C(C=C3)O

DOS

IR

Vibrations