PTJ
Summary
| Name: | 5'-O-[(S)-hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine |
| Formula: | C16 H25 N5 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 557.343 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(S)-hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]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)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC(C)(C)C(O)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C16H25N5O13P2/c1-16(2,4-32-35(26,27)28)11(24)15(25)34-36(29,30)31-3-7-9(22)10(23)14(33-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-24H,3-4H2,1-2H3,(H,29,30)(H2,17,18,19)(H2,26,27,28)/t7-,9-,10-,11+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | OMCOLJSEXCHENT-FSRKKXLISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@@H](O)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 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)O)[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)O)C(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O |
