C130H240N24O20P4S8 — CID 165027480
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate (PubChem CID 165027480) has the molecular formula C130H240N24O20P4S8 and a molecular weight of 2839.93 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate.
| Compound Name | propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate |
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| PubChem CID | 165027480 |
| Molecular Formula | C130H240N24O20P4S8 |
| Molecular Weight | 2839.93 g/mol |
| Exact Mass | 2837.52 |
| IUPAC Name | propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate |
| SMILES | CCCCCCCCCCCCCCCCS(=S)CCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCS(=S)CCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C |
| InChI | InChI=1S/3C33H61N6O5PS2.C31H57N6O5PS2/c3*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-47(46)22-20-43-45(41,38-29(5)33(40)44-27(2)3)26-42-28(4)23-39-25-37-30-31(34)35-24-36-32(30)39;1-6-7-8-9-10-11-12-13-14-15-16-17-19-45(44)20-18-41-43(39,36-27(5)31(38)42-25(2)3)24-40-26(4)21-37-23-35-28-29(32)33-22-34-30(28)37/h3*24-25,27-29H,6-23,26H2,1-5H3,(H,38,41)(H2,34,35,36);22-23,25-27H,6-21,24H2,1-5H3,(H,36,39)(H2,32,33,34)/t28-,29+,45?,47?;28-,29+,45+,47?;28-,29+,45-,47?;26-,27+,43-,45?/m1111/s1 |
| InChIKey | MCUBKLJKCJXZLM-NCAJESLPSA-N |
| XLogP | 29.11 |
| TPSA | 573.92 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 110 |
| Heavy Atoms | 186 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2839.93 |
| LogP ≤ 5 | 29.11 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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