C61H80BrF3IN9O22Si2 — CID 159428526
5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide (PubChem CID 159428526) has the molecular formula C61H80BrF3IN9O22Si2 and a molecular weight of 1611.33 g/mol. Its IUPAC name is 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide.
| Compound Name | 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide |
|---|---|
| PubChem CID | 159428526 |
| Molecular Formula | C61H80BrF3IN9O22Si2 |
| Molecular Weight | 1611.33 g/mol |
| Exact Mass | 1609.31 |
| IUPAC Name | 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide |
| SMILES | CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(CBr)c(=O)[nH]c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C.O=C(NCC#Cc1ccc(COCc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)c([N+](=O)[O-])c1)C(F)(F)F.O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1COCc1ccc(I)cc1[N+](=O)[O-] |
| InChI | InChI=1S/C22H41BrN2O5Si2.C22H21F3N4O9.C17H18IN3O8/c1-21(2,3)31(7,8)28-14-17-16(30-32(9,10)22(4,5)6)11-18(29-17)25-13-15(12-23)19(26)24-20(25)27;23-22(24,25)20(33)26-5-1-2-12-3-4-13(15(6-12)29(35)36)10-37-11-14-8-28(21(34)27-19(14)32)18-7-16(31)17(9-30)38-18;18-11-2-1-9(12(3-11)21(26)27)7-28-8-10-5-20(17(25)19-16(10)24)15-4-13(23)14(6-22)29-15/h13,16-18H,11-12,14H2,1-10H3,(H,24,26,27);3-4,6,8,16-18,30-31H,5,7,9-11H2,(H,26,33)(H,27,32,34);1-3,5,13-15,22-23H,4,6-8H2,(H,19,24,25)/t2*16-,17-,18-;13-,14-,15-/m111/s1 |
| InChIKey | LQRKWBBOQYQYRU-SPAYWJTISA-N |
| XLogP | 5.37 |
| TPSA | 425.49 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 99 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1611.33 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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