Geometry & MOs

Info

ID:

180019

PubChem CID:

76567412

Reduced:

SN4O4C30H36 (1)

Stoich.:

AB4C4D30E36 (1)

Weight, g/mol:

535.241741

ΔHf, kcal/mol:

-120.05

Dipole, Da:

11.93

IP(EA), eV:

 -8.93(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-methoxyethyl 2-[8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-2-ynyl-1-[(3-cyanopyridin-2-yl)methyl]-2,6-dioxo-5H-purin-3-yl]acetate

Drug info:

PubChemData

Smile

CCN1CCCC1C(=O)N2CCC(CC2)NS(=O)(=O)C3=CC=C(C4=CC=CC=C43)NC(=O)C5=CC=CC=C5C

DOS

IR

Vibrations