Molecule ID: 6518

IUPAC Name: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate

Description: The molecule is a pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl trinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explosive known as Semtex. It has a role as an explosive and a vasodilator agent.

SMILES: O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]

SELFIES: [O][=N+1][Branch1][C][O-1][O][C][C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][C][O][N+1][=Branch1][C][=O][O-1]

InChI: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2

Molecular Properties:
- Polar Surface Area: 220.0 Ų
- LogP: 1.4