Geometry & MOs

Info

ID:

215066

PubChem CID:

85084084

Reduced:

PSeN2O8C32H36 (1)

Stoich.:

ABC2D8E32F36 (1)

Weight, g/mol:

685.057374

ΔHf, kcal/mol:

-230.42

Dipole, Da:

7.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754516

Charge, e:

 -1

Chem-info

IUPAC name:

(3-amino-3-carboxypropyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;ethane-1,2-disulfonic acid;sulfate

Drug info:

PubChemData

Smile

CC1CN(C(=O)NC1=O)C2CC(C(O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(=O)(C)[Se]

DOS

IR

Vibrations