C145H186F3N23O40P6 — CID 159794845
cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-(5-methyl-4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 159794845) has the molecular formula C145H186F3N23O40P6 and a molecular weight of 3134.04 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-(5-methyl-4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.
| Compound Name | cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-(5-methyl-4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate |
|---|---|
| PubChem CID | 159794845 |
| Molecular Formula | C145H186F3N23O40P6 |
| Molecular Weight | 3134.04 g/mol |
| Exact Mass | 3132.16 |
| IUPAC Name | cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2S,3R,5S)-3-hydroxy-5-(5-methyl-4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[[(2R)-1-(6-methylpurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate |
| SMILES | C=C1CC(=O)N([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC3CCC3)Oc3ccccc3)O2)C=C1C.C=C1CC(=O)N([C@H]2O[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC3CCC3)Oc3ccccc3)[C@H](O)[C@H]2F)C=C1C.C=C1NC(N)=Nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC2CCC2)Oc2ccccc2)C1=C.Cc1ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC3CCC3)Oc3ccccc3)[C@@H](O)C2(F)F)c(=O)n1.Cc1ncnc2c1ncn2C[C@@H](C)OC[P@@](=O)(N[C@@H](C)C(=O)OC1CCC1)Oc1ccccc1.Cc1ncnc2c1ncn2C[C@@H](C)OC[P@](=O)(N[C@@H](C)C(=O)OC1CCC1)Oc1ccccc1 |
| InChI | InChI=1S/C26H33N6O6P.C25H32FN2O8P.C25H33N2O8P.C23H28F2N3O8P.2C23H30N5O5P/c1-15-20(22(33)12-21(15)32-14-28-23-16(2)29-26(27)30-24(23)32)13-36-39(35,38-19-8-5-4-6-9-19)31-17(3)25(34)37-18-10-7-11-18;1-15-12-21(29)28(13-16(15)2)24-22(26)23(30)20(35-24)14-33-37(32,36-19-8-5-4-6-9-19)27-17(3)25(31)34-18-10-7-11-18;1-16-12-23(29)27(14-17(16)2)24-13-21(28)22(34-24)15-32-36(31,35-20-8-5-4-6-9-20)26-18(3)25(30)33-19-10-7-11-19;1-14-11-12-28(22(31)26-14)21-23(24,25)19(29)18(35-21)13-33-37(32,36-17-7-4-3-5-8-17)27-15(2)20(30)34-16-9-6-10-16;2*1-16(12-28-14-26-21-17(2)24-13-25-22(21)28)31-15-34(30,33-20-8-5-4-6-9-20)27-18(3)23(29)32-19-10-7-11-19/h4-6,8-9,14,17-18,20-22,33H,1-2,7,10-13H2,3H3,(H,31,35)(H3,27,29,30);4-6,8-9,13,17-18,20,22-24,30H,1,7,10-12,14H2,2-3H3,(H,27,32);4-6,8-9,14,18-19,21-22,24,28H,1,7,10-13,15H2,2-3H3,(H,26,31);3-5,7-8,11-12,15-16,18-19,21,29H,6,9-10,13H2,1-2H3,(H,27,32);2*4-6,8-9,13-14,16,18-19H,7,10-12,15H2,1-3H3,(H,27,30)/t17-,20-,21-,22-,39-;17-,20-,22+,23-,24-,37-;18-,21+,22-,24-,36-;15-,18+,19+,21+,37-;16-,18+,34+;16-,18+,34-/m000011/s1 |
| InChIKey | NJANFKYCFNQSTI-ZPFWHFNCSA-N |
| XLogP | 20.38 |
| TPSA | 782.71 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 55 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 217 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3134.04 |
| LogP ≤ 5 | 20.38 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 55 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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