YLP
Summary
| Name: | (S)-2-amino-6-propionamidohexanoic(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride |
| Formula: | C19 H30 N7 O9 P |
| Formal charge: | 0 |
| Formula weight: | 531.457 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-({[(2S)-2-amino-6-(propanoylamino)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] (2S)-2-azanyl-6-(propanoylamino)hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC |
| InChI | InChI | 1.03 | InChI=1S/C19H30N7O9P/c1-2-12(27)22-6-4-3-5-10(20)19(30)35-36(31,32)33-7-11-14(28)15(29)18(34-11)26-9-25-13-16(21)23-8-24-17(13)26/h8-11,14-15,18,28-29H,2-7,20H2,1H3,(H,22,27)(H,31,32)(H2,21,23,24)/p-1/t10-,11+,14+,15+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | DOJLWXPRSAYJFD-MBRXSIFGSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)NCCCC[C@H](N)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 | CCC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(=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 | CCC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
