Molecule ID: 9433

IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine

Description: The molecule is a mixture comprising of theophylline and ethylenediamine in a 2:1 ratio. It has a role as a bronchodilator agent and a cardiotonic drug. It contains a theophylline and an ethylenediamine.

SMILES: Cn1c(=O)c2nc[nH]c2n(C)c1=O.Cn1c(=O)c2nc[nH]c2n(C)c1=O.NCCN

SELFIES: [C][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O].[C][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O].[N][C][C][N]

InChI: InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: nan