YLA
Summary
| Name: | (S)-2-amino-6-(((prop-2-yn-1-yloxy)carbonyl)amino)hexanoic (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric)anhydride |
| Formula: | C20 H28 N7 O10 P |
| Formal charge: | 0 |
| Formula weight: | 557.451 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-({[(2R)-2-amino-6-{[(prop-2-yn-1-yloxy)carbonyl]amino}hexanoyl]oxy}phosphinato)adenosine |
| OpenEye OEToolkits | 1.7.6 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2R)-2-azanyl-6-(prop-2-ynoxycarbonylamino)hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC#C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C20H28N7O10P/c1-2-7-34-20(31)23-6-4-3-5-11(21)19(30)37-38(32,33)35-8-12-14(28)15(29)18(36-12)27-10-26-13-16(22)24-9-25-17(13)27/h1,9-12,14-15,18,28-29H,3-8,21H2,(H,23,31)(H,32,33)(H2,22,24,25)/p-1/t11-,12-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | BXXVGWFYYCXKTG-AJKMGBEJSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | N[CH](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#CCOC(=O)NCCCC[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#CCOC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
