AC1MIAKG
7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;dihydrobromide
Also Known As: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-(4-(2-hydroxyethyl)-1-piperazinyl)ethyl)-, dihydrobromide|Theophylline, 7-(2-(4-(2-hydroxyethyl)-1-piperazinyl)ethyl)-, dihydrobromide|N(sup 1)-Theophyllinylethyl-N(sup 4)-(2-hydroxyethyl)piperazine dihydrobromide|7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione dihydrobromide|7-{2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen bromide (1/2)
| Molecular Formula | C15H26Br2N6O3 |
|---|---|
| Molecular Weight | 496.0433 g/mol |
| LogP | -0.8006 |
| Topological Polar Surface Area | 88.53 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 496.0433 |
| Monoisotopic Mass | 498.04126 |
| Heavy Atoms | 26 |
| Complexity | 838.24493 |
Chemical Identifiers
| CAS Number | 53499-65-3 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)CCO.Br.Br |
Product Overview
AC1MIAKG (CAS 53499-65-3), with molecular formula C15H26Br2N6O3 and molecular weight 496.0433 g/mol. IUPAC: 7-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;dihydrobromide.
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