Geometry & MOs

Info

ID:

179925

PubChem CID:

76557693

Reduced:

S3N8O13H18C19 (1)

Stoich.:

A3B8C13D18E19 (1)

Weight, g/mol:

476.241013

ΔHf, kcal/mol:

-183.88

Dipole, Da:

5.67

IP(EA), eV:

 -8.92(-2.0)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

8-(3-aminopiperidin-1-ium-1-ylidene)-7-but-2-ynyl-1-(2,3-dihydro-1,5-benzoxazepin-4-ylmethyl)-3-methyl-5H-purine-2,6-dione

Drug info:

PubChemData

Smile

C1C(C(=NNC2=C(C=C(C=C2)N)S(=O)(=O)O)C(=O)C3=C1CC(C(=NNC4=NNC(=N4)C(=O)O)C3=O)S(=O)(=O)O)SOOO

DOS

IR

Vibrations