A1E1S
Summary
| Name: | [[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (~{Z})-octadec-9-enoate |
| Formula: | C28 H46 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 611.667 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (~{Z})-octadec-9-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H46N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h9-10,19-21,24-25,28,35-36H,2-8,11-18H2,1H3,(H,37,38)(H2,29,30,31)/b10-9-/t21-,24-,25+,28-/m1/s1 |
| InChIKey | InChI | 1.06 | SISYZZMDLVZJFY-ZSKFQJRLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC\C=C/CCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCCCCCCCC=CCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC/C=C\CCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC=CCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
