QA7
Summary
| Name: | 5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine |
| Formula: | C16 H22 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 459.348 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 4-methyl-2-oxidanylidene-pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC(C(=O)OP(OCC1OC(C(C1O)O)n3cnc2c(N)ncnc23)(=O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H22N5O9P/c1-7(2)3-8(22)16(25)30-31(26,27)28-4-9-11(23)12(24)15(29-9)21-6-20-10-13(17)18-5-19-14(10)21/h5-7,9,11-12,15,23-24H,3-4H2,1-2H3,(H,26,27)(H2,17,18,19)/t9-,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | QRKXCZFTEMACEI-SDBHATRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CC(=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)CC(=O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)CC(=O)C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(=O)C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
