A1A6R
Summary
| Name: | 2-chloro-7-{(4xi)-2-deoxy-4-ethynyl-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| Formula: | C13 H16 Cl N4 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 548.66 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-chloro-7-{(4xi)-2-deoxy-4-ethynyl-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},5~{R})-5-(4-azanyl-2-chloranyl-pyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1(C#C)OC(CC1O)n1ccc2c(N)nc(Cl)nc21 |
| InChI | InChI | 1.06 | InChI=1S/C13H16ClN4O12P3/c1-2-13(6-27-32(23,24)30-33(25,26)29-31(20,21)22)8(19)5-9(28-13)18-4-3-7-10(15)16-12(14)17-11(7)18/h1,3-4,8-9,19H,5-6H2,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t8-,9+,13+/m0/s1 |
| InChIKey | InChI | 1.06 | NQMWULQTTWGPJA-IGJMFERPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Cl)nc2n(ccc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C |
| SMILES | CACTVS | 3.385 | Nc1nc(Cl)nc2n(ccc12)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#C[C@]1([C@H](C[C@@H](O1)n2ccc3c2nc(nc3N)Cl)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#CC1(C(CC(O1)n2ccc3c2nc(nc3N)Cl)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
