Geometry & MOs

Info

ID:	219843
PubChem CID:	85164953
Reduced:	PN6O8C27H38 (1)
Stoich.:	AB6C8D27E38 (1)
Weight, g/mol:	503.1206
ΔH_f, kcal/mol:	-293.13
Dipole, Da:	15.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814074
Charge, e:	0

Chem-info

IUPAC name:

[3-benzoyloxy-5-[2-(2-methylpropanoylamino)-6-oxo-5H-purin-9-yl]oxolan-2-yl]methoxy-oxido-oxophosphanium

Drug info:

PubChemData

Smile

CC[NH+](CC)CC.CC(C)C(=O)NC1=NC(=O)C2C(=N1)N(C=N2)C3CC(C(O3)CO[P+](=O)[O-])OC(=O)C4=CC=CC=C4

DOS

IR

Vibrations