C144H224N25O25P5S4 — CID 167618671
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid (PubChem CID 167618671) has the molecular formula C144H224N25O25P5S4 and a molecular weight of 2988.66 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid.
| Compound Name | [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid |
|---|---|
| PubChem CID | 167618671 |
| Molecular Formula | C144H224N25O25P5S4 |
| Molecular Weight | 2988.66 g/mol |
| Exact Mass | 2986.46 |
| IUPAC Name | [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-phenyltridec-12-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(14-thiophen-2-yltetradec-13-ynoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridecoxy)ethoxy]phosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(13-thiophen-2-yltridec-12-ynoxy)ethoxy]phosphinic acid |
| SMILES | C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCC#Cc1ccccc1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCC#Cc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCC#Cc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCCc1cccs1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCc1cccs1 |
| InChI | InChI=1S/C30H44N5O5P.C29H48N5O5PS.C29H44N5O5PS.C28H46N5O5PS.C28H42N5O5PS/c1-26(22-35-24-34-28-29(31)32-23-33-30(28)35)39-25-41(36,37)40-21-20-38-19-15-10-8-6-4-2-3-5-7-9-12-16-27-17-13-11-14-18-27;2*1-25(21-34-23-33-27-28(30)31-22-32-29(27)34)38-24-40(35,36)39-19-18-37-17-13-11-9-7-5-3-2-4-6-8-10-12-15-26-16-14-20-41-26;2*1-24(20-33-22-32-26-27(29)30-21-31-28(26)33)37-23-39(34,35)38-18-17-36-16-12-10-8-6-4-2-3-5-7-9-11-14-25-15-13-19-40-25/h11,13-14,17-18,23-24,26H,2-10,15,19-22,25H2,1H3,(H,36,37)(H2,31,32,33);14,16,20,22-23,25H,2-13,15,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32);14,16,20,22-23,25H,2-11,13,17-19,21,24H2,1H3,(H,35,36)(H2,30,31,32);13,15,19,21-22,24H,2-12,14,16-18,20,23H2,1H3,(H,34,35)(H2,29,30,31);13,15,19,21-22,24H,2-10,12,16-18,20,23H2,1H3,(H,34,35)(H2,29,30,31)/t26-;2*25-;2*24-/m11111/s1 |
| InChIKey | MCVJGRAVOZHJTE-RMOAYFACSA-N |
| XLogP | 31.90 |
| TPSA | 673.05 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 108 |
| Heavy Atoms | 203 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2988.66 |
| LogP ≤ 5 | 31.90 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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