Geometry & MOs

Info

ID:

173256

PubChem CID:

75611643

Reduced:

N2O5H8C16 (3)

Stoich.:

A2B5C8D16 (3)

Weight, g/mol:

417.237604

ΔHf, kcal/mol:

-33.87

Dipole, Da:

8.28

IP(EA), eV:

 -9.03(-2.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-butyl-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)C=C3C(=O)OC(=N3)C4=CC(=CC(=C4)C5=NC(=CC6=CC=C(O6)C7=CC(=CC=C7)[N+](=O)[O-])C(=O)O5)C8=NC(=CC9=CC=C(O9)C1=CC(=CC=C1)[N+](=O)[O-])C(=O)O8

DOS

IR

Vibrations