Geometry & MOs

Info

ID:

193356

PubChem CID:

78380516

Reduced:

SN6O13C47H56 (1)

Stoich.:

AB6C13D47E56 (1)

Weight, g/mol:

402.177744

ΔHf, kcal/mol:

-522.62

Dipole, Da:

5.22

IP(EA), eV:

 -9.56(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol

Drug info:

PubChemData

Smile

CC(=O)NC(CC(=O)O)C(=O)NC(C1=CC=CC=C1)C(=O)NC(C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC(CCC(=O)O)C(=O)NC(CC4CCCCC4)C(=O)NC(CS)C(=O)C(=O)O

DOS

IR

Vibrations