Geometry & MOs

Info

ID:	2064
PubChem CID:	5698
Reduced:	PN4O9C10H14 (1)
Stoich.:	AB4C9D10E14 (1)
Weight, g/mol:	365.04984
ΔH_f, kcal/mol:	-410.75
Dipole, Da:	5.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785068
Charge, e:	1

Chem-info

IUPAC name:

[5-(2,6-dioxo-3,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Drug info:

PubChemData

Smile

C1=[N+](C2=C(N1)C(=O)NC(=O)N2)C3C(C(C(O3)COP(=O)(O)O)O)O

DOS

IR

Vibrations