C57H75N8O15P2SSi2+ — CID 162693723
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 162693723) has the molecular formula C57H75N8O15P2SSi2+ and a molecular weight of 1262.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.
| Compound Name | [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium |
|---|---|
| PubChem CID | 162693723 |
| Molecular Formula | C57H75N8O15P2SSi2+ |
| Molecular Weight | 1262.45 g/mol |
| Exact Mass | 1261.41 |
| IUPAC Name | [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium |
| SMILES | [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1ccc2c(=O)n(CCCOC(=O)c3ccccc3)cnc21 |
| InChI | InChI=1S/C57H74N8O15P2SSi2/c1-56(2,3)84(8,9)79-45-41(33-66)75-53(64-29-25-40-48(64)61-36-62(52(40)68)27-19-30-72-55(69)38-22-16-13-17-23-38)46(45)78-82(83,73-31-26-58-7)74-34-42-44(77-81(70)71)47(80-85(10,11)57(4,5)6)54(76-42)65-32-39-24-18-28-63(49-43(39)50(65)60-35-59-49)51(67)37-20-14-12-15-21-37/h12-17,20-23,25,29,32,35-36,41-42,44-47,53-54,66H,18-19,24,26-28,30-31,33-34H2,1-6,8-11H3/p+1/t41-,42-,44-,45-,46-,47-,53-,54-,82?/m1/s1 |
| InChIKey | YLDAYLUVOFOIOP-RQAPMVNVSA-O |
| XLogP | 9.65 |
| TPSA | 252.87 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 85 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1262.45 |
| LogP ≤ 5 | 9.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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