Geometry & MOs

Info

ID:

184948

PubChem CID:

77234544

Reduced:

S2O5N6C19H19 (1)

Stoich.:

A2B5C6D19E19 (1)

Weight, g/mol:

476.09366

ΔHf, kcal/mol:

-57.78

Dipole, Da:

2.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.923557

Charge, e:

 0

Chem-info

IUPAC name:

6-(1-benzothiophen-3-ylmethylamino)-9-[3,4-dihydroxy-5-[(sulfinoamino)methyl]oxolan-2-yl]purine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CS2)CNC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CNS(=O)[O-])O)O

DOS

IR

Vibrations