Molecule ID: 5284553

IUPAC Name: [(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate

Description: The molecule is erythritol in which each of the hydroxy groups has been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to nitroglycerin. It is usually used diluted with lactose or other suitable inert excipients, in order to minimise the risk of explosion; undiluted erythrityl tetranitrate can be exploded by percussion or excessive heat. It has a role as a vasodilator agent and an explosive. It derives from an erythritol.

SMILES: O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]

SELFIES: [O][=N+1][Branch1][C][O-1][O][C][C@H1][Branch1][#Branch1][O][N+1][=Branch1][C][=O][O-1][C@@H1][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1]

InChI: InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+

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