C176H247ClF5N25O19Si5 — CID 158728230
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol;9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyloxolan-2-yl]-2-fluoropurin-6-amine;N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyloxolan-2-yl]-2-fluoropurin-6-yl]tetradecanamide;bis(N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]tetradecanamide);tetradecanoyl chloride (PubChem CID 158728230) has the molecular formula C176H247ClF5N25O19Si5 and a molecular weight of 3287.94 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol;9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyloxolan-2-yl]-2-fluoropurin-6-amine;N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyloxolan-2-yl]-2-fluoropurin-6-yl]tetradecanamide;bis(N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]tetradecanamide);tetradecanoyl chloride.
| Compound Name | (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol;9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyloxolan-2-yl]-2-fluoropurin-6-amine;N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyloxolan-2-yl]-2-fluoropurin-6-yl]tetradecanamide;bis(N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]tetradecanamide);tetradecanoyl chloride |
|---|---|
| PubChem CID | 158728230 |
| Molecular Formula | C176H247ClF5N25O19Si5 |
| Molecular Weight | 3287.94 g/mol |
| Exact Mass | 3284.76 |
| IUPAC Name | (2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol;9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyloxolan-2-yl]-2-fluoropurin-6-amine;N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyloxolan-2-yl]-2-fluoropurin-6-yl]tetradecanamide;bis(N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]tetradecanamide);tetradecanoyl chloride |
| SMILES | C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O.C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O.C#C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.C#C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2cnc3c(NC(=O)CCCCCCCCCCCCC)nc(F)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.CCCCCCCCCCCCCC(=O)Cl |
| InChI | InChI=1S/C48H70FN5O4Si2.C34H44FN5O3Si2.C28H30FN5O3Si.2C26H38FN5O4.C14H27ClO/c1-11-13-14-15-16-17-18-19-20-21-28-33-40(55)51-43-42-44(53-45(49)52-43)54(36-50-42)41-34-39(58-59(9,10)46(3,4)5)48(12-2,57-41)35-56-60(47(6,7)8,37-29-24-22-25-30-37)38-31-26-23-27-32-38;1-10-34(22-41-45(33(5,6)7,24-17-13-11-14-18-24)25-19-15-12-16-20-25)26(43-44(8,9)32(2,3)4)21-27(42-34)40-23-37-28-29(36)38-31(35)39-30(28)40;1-5-28(21(35)16-22(37-28)34-18-31-23-24(30)32-26(29)33-25(23)34)17-36-38(27(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20;2*1-3-5-6-7-8-9-10-11-12-13-14-15-20(35)29-23-22-24(31-25(27)30-23)32(18-28-22)21-16-19(34)26(4-2,17-33)36-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2,22-27,29-32,36,39,41H,11,13-21,28,33-35H2,1,3-10H3,(H,51,52,53,55);1,11-20,23,26-27H,21-22H2,2-9H3,(H2,36,38,39);1,6-15,18,21-22,35H,16-17H2,2-4H3,(H2,30,32,33);2*2,18-19,21,33-34H,3,5-17H2,1H3,(H,29,30,31,35);2-13H2,1H3/t39-,41+,48+;26-,27+,34+;21-,22+,28+;2*19-,21+,26+;/m00000./s1 |
| InChIKey | IKTUPWQHXQXZPW-UHIHZFMISA-N |
| XLogP | 33.40 |
| TPSA | 567.86 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 77 |
| Heavy Atoms | 231 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3287.94 |
| LogP ≤ 5 | 33.40 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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