0L3
Summary
| Name: | 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| Formula: | C26 H42 N5 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 741.558 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 1.7.6 | [[(2R,3S,5R)-5-[4-azanyl-5-[5-(10-oxidanyldecanoylamino)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cc(C#CCCCNC(=O)CCCCCCCCCO)c1c(ncnc12)N)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C26H42N5O14P3/c27-25-24-19(11-7-6-9-13-28-22(34)12-8-4-2-1-3-5-10-14-32)16-31(26(24)30-18-29-25)23-15-20(33)21(43-23)17-42-47(38,39)45-48(40,41)44-46(35,36)37/h16,18,20-21,23,32-33H,1-6,8-10,12-15,17H2,(H,28,34)(H,38,39)(H,40,41)(H2,27,29,30)(H2,35,36,37)/t20-,21+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | JQTQPUSSMXPQMW-QZNHQXDQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cc(C#CCCCNC(=O)CCCCCCCCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cc(C#CCCCNC(=O)CCCCCCCCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCCO |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCCO |
