1ZZ
5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
| Created: | 2010-03-04 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 72 |
| Chiral Atom Count | 4 |
| Bond Count | 74 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | 5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine |
| Systematic Name (OpenEye OEToolkits) | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] dodecanoate |
| Formula | C22 H36 N5 O8 P |
| Molecular Weight | 529.524 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OC(=O)CCCCCCCCCCC)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
| Canonical SMILES | CACTVS | 3.370 | CCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCCCCC(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | IKBWVSPLSBIYSK-CIVUBGFFSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 25113192 |
| ChEBI | CHEBI:84312 |
