SL3
Summary
| Name: | 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL) ADENOSINE 5'-DIPHOSPHATE |
| Formula: | C19 H28 N6 O11 P2 |
| Formal charge: | 0 |
| Formula weight: | 578.407 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-3'-O-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)carbonyl]adenosine 5'-(trihydrogen diphosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]oxolan-3-yl] 1-hydroxy-2,2,5,5-tetramethyl-pyrrole-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)C3=CC(N(O)C3(C)C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)C=C(C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34)C(C)(C)N1O |
| SMILES | CACTVS | 3.341 | CC1(C)C=C(C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34)C(C)(C)N1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(C=C(C(N1O)(C)C)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C=C(C(N1O)(C)C)C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)C |
| InChI | InChI | 1.03 | InChI=1S/C19H28N6O11P2/c1-18(2)6-10(19(3,4)25(18)27)17(26)35-11-5-13(24-9-23-14-15(20)21-8-22-16(14)24)34-12(11)7-33-38(31,32)36-37(28,29)30/h6,8-9,11-13,27H,5,7H2,1-4H3,(H,31,32)(H2,20,21,22)(H2,28,29,30)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | FRRWKBVVFMOZOW-YNEHKIRRSA-N |
