C115H188BrClIN25O19Si2 — CID 159016744
6-amino-5-[8-[tert-butyl(dimethyl)silyl]oxy-2-oxooctyl]-1,3-dimethylpyrimidine-2,4-dione;8-(6-bromohexyl)-1,3,7-trimethylpurine-2,6-dione;7-[tert-butyl(dimethyl)silyl]oxyheptanoic acid;chloromethane;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;bis(6-(6-hydroxyhexyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione);iodomethane;3-pyrrolidin-2-ylpyridine;1,3,7-trimethyl-8-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione (PubChem CID 159016744) has the molecular formula C115H188BrClIN25O19Si2 and a molecular weight of 2523.36 g/mol. Its IUPAC name is 6-amino-5-[8-[tert-butyl(dimethyl)silyl]oxy-2-oxooctyl]-1,3-dimethylpyrimidine-2,4-dione;8-(6-bromohexyl)-1,3,7-trimethylpurine-2,6-dione;7-[tert-butyl(dimethyl)silyl]oxyheptanoic acid;chloromethane;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;bis(6-(6-hydroxyhexyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione);iodomethane;3-pyrrolidin-2-ylpyridine;1,3,7-trimethyl-8-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione.
| Compound Name | 6-amino-5-[8-[tert-butyl(dimethyl)silyl]oxy-2-oxooctyl]-1,3-dimethylpyrimidine-2,4-dione;8-(6-bromohexyl)-1,3,7-trimethylpurine-2,6-dione;7-[tert-butyl(dimethyl)silyl]oxyheptanoic acid;chloromethane;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;bis(6-(6-hydroxyhexyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione);iodomethane;3-pyrrolidin-2-ylpyridine;1,3,7-trimethyl-8-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione |
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| PubChem CID | 159016744 |
| Molecular Formula | C115H188BrClIN25O19Si2 |
| Molecular Weight | 2523.36 g/mol |
| Exact Mass | 2520.20 |
| IUPAC Name | 6-amino-5-[8-[tert-butyl(dimethyl)silyl]oxy-2-oxooctyl]-1,3-dimethylpyrimidine-2,4-dione;8-(6-bromohexyl)-1,3,7-trimethylpurine-2,6-dione;7-[tert-butyl(dimethyl)silyl]oxyheptanoic acid;chloromethane;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;bis(6-(6-hydroxyhexyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione);iodomethane;3-pyrrolidin-2-ylpyridine;1,3,7-trimethyl-8-[6-(2-pyridin-3-ylpyrrolidin-1-yl)hexyl]purine-2,6-dione |
| SMILES | CC(C)(C)[Si](C)(C)OCCCCCCC(=O)O.CCl.CI.Cn1c(=O)c2c(nc(CCCCCCBr)n2C)n(C)c1=O.Cn1c(=O)c2c(nc(CCCCCCN3CCCC3c3cccnc3)n2C)n(C)c1=O.Cn1c(N)c(CC(=O)CCCCCCO[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O.Cn1c(N)c(N)c(=O)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(CCCCCCO)=N2.Cn1c2c(c(=O)n(C)c1=O)CC(CCCCCCO)=N2.c1cncc(C2CCCN2)c1 |
| InChI | InChI=1S/C23H32N6O2.C20H37N3O4Si.C14H21BrN4O2.2C14H21N3O3.C13H28O3Si.C9H12N2.C6H10N4O2.CH3Cl.CH3I/c1-26-19(25-21-20(26)22(30)28(3)23(31)27(21)2)12-6-4-5-7-14-29-15-9-11-18(29)17-10-8-13-24-16-17;1-20(2,3)28(6,7)27-13-11-9-8-10-12-15(24)14-16-17(21)22(4)19(26)23(5)18(16)25;1-17-10(8-6-4-5-7-9-15)16-12-11(17)13(20)19(3)14(21)18(12)2;2*1-16-12-11(13(19)17(2)14(16)20)9-10(15-12)7-5-3-4-6-8-18;1-13(2,3)17(4,5)16-11-9-7-6-8-10-12(14)15;1-3-8(7-10-5-1)9-4-2-6-11-9;1-9-4(8)3(7)5(11)10(2)6(9)12;2*1-2/h8,10,13,16,18H,4-7,9,11-12,14-15H2,1-3H3;8-14,21H2,1-7H3;4-9H2,1-3H3;2*18H,3-9H2,1-2H3;6-11H2,1-5H3,(H,14,15);1,3,5,7,9,11H,2,4,6H2;7-8H2,1-2H3;2*1H3 |
| InChIKey | JTELUEFFJMQVKL-UHFFFAOYSA-N |
| XLogP | 13.54 |
| TPSA | 556.76 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 164 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2523.36 |
| LogP ≤ 5 | 13.54 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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