C78H184N8O78P17-15 — CID 162187127
[1-hydroxy-3-(methylaminomethoxy)propan-2-yl] 6-[[2-[methoxy(oxido)phosphoryl]oxy-3-(methylaminomethoxy)propoxy]-oxidophosphoryl]oxyhexyl phosphate;[1-[6-[6-[6-[6-[[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl] hydrogen phosphate;methane;bis([1-[methoxy(oxido)phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl] hydrogen phosphate);bis(methyl [3-(methylaminomethoxy)-2-phosphonooxypropyl] phosphate) (PubChem CID 162187127) has the molecular formula C78H184N8O78P17-15 and a molecular weight of 3008.87 g/mol. Its IUPAC name is [1-hydroxy-3-(methylaminomethoxy)propan-2-yl] 6-[[2-[methoxy(oxido)phosphoryl]oxy-3-(methylaminomethoxy)propoxy]-oxidophosphoryl]oxyhexyl phosphate;[1-[6-[6-[6-[6-[[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl] hydrogen phosphate;methane;bis([1-[methoxy(oxido)phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl] hydrogen phosphate);bis(methyl [3-(methylaminomethoxy)-2-phosphonooxypropyl] phosphate).
| Compound Name | [1-hydroxy-3-(methylaminomethoxy)propan-2-yl] 6-[[2-[methoxy(oxido)phosphoryl]oxy-3-(methylaminomethoxy)propoxy]-oxidophosphoryl]oxyhexyl phosphate;[1-[6-[6-[6-[6-[[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl] hydrogen phosphate;methane;bis([1-[methoxy(oxido)phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl] hydrogen phosphate);bis(methyl [3-(methylaminomethoxy)-2-phosphonooxypropyl] phosphate) |
|---|---|
| PubChem CID | 162187127 |
| Molecular Formula | C78H184N8O78P17-15 |
| Molecular Weight | 3008.87 g/mol |
| Exact Mass | 3007.63 |
| IUPAC Name | [1-hydroxy-3-(methylaminomethoxy)propan-2-yl] 6-[[2-[methoxy(oxido)phosphoryl]oxy-3-(methylaminomethoxy)propoxy]-oxidophosphoryl]oxyhexyl phosphate;[1-[6-[6-[6-[6-[[1-hydroxy-3-(methylaminomethoxy)propan-2-yl]oxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxyhexoxy-oxidophosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl] hydrogen phosphate;methane;bis([1-[methoxy(oxido)phosphoryl]oxy-3-(methylaminomethoxy)propan-2-yl] hydrogen phosphate);bis(methyl [3-(methylaminomethoxy)-2-phosphonooxypropyl] phosphate) |
| SMILES | C.C.C.CNCOCC(COP(=O)([O-])OC)OP(=O)(O)O.CNCOCC(COP(=O)([O-])OC)OP(=O)(O)O.CNCOCC(COP(=O)([O-])OC)OP(=O)([O-])O.CNCOCC(COP(=O)([O-])OC)OP(=O)([O-])O.CNCOCC(COP(=O)([O-])OCCCCCCOP(=O)([O-])OC(CO)COCNC)OP(=O)([O-])OC.CNCOCC(COP(=O)([O-])OCCCCCCOP(=O)([O-])OCCCCCCOP(=O)([O-])OCCCCCCOP(=O)([O-])OCCCCCCOP(=O)([O-])OC(CO)COCNC)OP(=O)([O-])O |
| InChI | InChI=1S/C34H78N2O27P6.C17H41N2O15P3.4C6H17NO9P2.3CH4/c1-35-31-51-28-33(27-37)63-69(49,50)60-26-18-10-9-16-24-58-67(45,46)56-22-14-6-5-12-20-54-65(41,42)53-19-11-3-4-13-21-55-66(43,44)57-23-15-7-8-17-25-59-68(47,48)61-30-34(29-52-32-36-2)62-64(38,39)40;1-18-14-28-11-16(10-20)33-37(25,26)31-9-7-5-4-6-8-30-36(23,24)32-13-17(12-29-15-19-2)34-35(21,22)27-3;4*1-7-5-14-3-6(16-17(8,9)10)4-15-18(11,12)13-2;;;/h33-37H,3-32H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,38,39,40);16-20H,4-15H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);4*6-7H,3-5H2,1-2H3,(H,11,12)(H2,8,9,10);3*1H4/p-15 |
| InChIKey | ZPUMPRWXGQASJH-UHFFFAOYSA-A |
| XLogP | -4.07 |
| TPSA | 1255.91 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 79 |
| Rotatable Bonds | 118 |
| Heavy Atoms | 181 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3008.87 |
| LogP ≤ 5 | -4.07 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 79 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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