YLY
Summary
| Name: | (2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBONYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN (R)-PHOSPHATE |
| Formula: | C22 H35 N8 O9 P |
| Formal charge: | 0 |
| Formula weight: | 586.535 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-amino-6-({[(2S,3R)-3-methylpyrrolidin-2-yl]carbonyl}amino)hexanoyl [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (R)-phosphate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2R)-2-amino-6-[[(2S,3R)-3-methylpyrrolidin-2-yl]carbonylamino]hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C4NCCC4C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CCN[C@@H]1C(=O)NCCCC[C@@H](N)C(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.341 | C[CH]1CCN[CH]1C(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CCN[C@@H]1C(=O)NCCCC[C@H](C(=O)O[P@](=O)(O)OC[C@H]2[C@@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCNC1C(=O)NCCCCC(C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C22H35N8O9P/c1-11-5-7-25-14(11)20(33)26-6-3-2-4-12(23)22(34)39-40(35,36)37-8-13-16(31)17(32)21(38-13)30-10-29-15-18(24)27-9-28-19(15)30/h9-14,16-17,21,25,31-32H,2-8,23H2,1H3,(H,26,33)(H,35,36)(H2,24,27,28)/t11-,12-,13+,14+,16+,17-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | MLNCIGVKMPQTPJ-CWEHIGOWSA-N |
