AC1L4MSR
7-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
Also Known As: 5-26-14-00058 (Beilstein Handbook Reference)|Theophylline, 7-(2-hydroxy-3-(4-(p-isopropylbenzyl)-1-piperazinyl)propyl)-|1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-isopropylbenzyl)-|7-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione|1-Piperazineethanol, alpha-(1,3-dimethyl-7-xanthinylmethyl)-4-(p-isopr opylbenzyl)-|7-(2-hydroxy-3-{4-[4-(propan-2-yl)benzyl]piperazin-1-yl}propyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione|Theophylline, 7-[2-hydroxy-3-[4-(p-isopropylbenzyl)-1-piperazinyl]propyl]-|7-[2-hydroxy-3-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)propyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|7-[2-Hydroxy-3-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione|7-[3-[4-(p-Isopropylbenzyl)-1-piperazinyl]-2-hydroxypropyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione
| Molecular Formula | C24H34N6O3 |
|---|---|
| Molecular Weight | 454.26923 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 85.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 454.26923 |
| Monoisotopic Mass | 454.26923 |
| Heavy Atoms | 33 |
| Complexity | 690.0 |
Chemical Identifiers
| CAS Number | 5652-32-4 |
|---|---|
| SMILES | CC(C)C1=CC=C(C=C1)CN2CCN(CC2)CC(CN3C=NC4=C3C(=O)N(C(=O)N4C)C)O |
| InChIKey | WCZHUTAWPZQKSD-UHFFFAOYSA-N |
Product Overview
AC1L4MSR (CAS 5652-32-4), with molecular formula C24H34N6O3 and molecular weight 454.26923 g/mol. IUPAC: 7-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione.