Geometry & MOs

Info

ID:	218774
PubChem CID:	85089952
Reduced:	ClN5O8C21H26 (1)
Stoich.:	AB5C8D21E26 (1)
Weight, g/mol:	476.178138
ΔH_f, kcal/mol:	-300.37
Dipole, Da:	6.56
IP(EA), eV:	-7.45(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3,4-diacetyloxy-5-(2-oxo-6-pyridin-1-ium-1-yl-3,4,5,6-tetrahydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(O1)N2C=NC3C2NC(=O)NC3[N+]4=CC=CC=C4)OC(=O)C)OC(=O)C.[Cl-]

DOS

IR

Vibrations