Geometry & MOs

Info

ID:

215174

PubChem CID:

85084304

Reduced:

FN9O11C31H44 (1)

Stoich.:

AB9C11D31E44 (1)

Weight, g/mol:

736.211095

ΔHf, kcal/mol:

-529.12

Dipole, Da:

10.68

IP(EA), eV:

 -9.67(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N-[1,3-bis(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-2,6-dioxo-5H-purin-7-ium-8-yl]-4-methoxy-N-(4-methoxyphenyl)sulfonylbenzenesulfonamide

Drug info:

PubChemData

Smile

CCOC(=O)C(NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(CCC(=O)NCCO)N)N2CC(C(=O)NC2=O)F

DOS

IR

Vibrations