0R7
Summary
| Name: | [[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Formula: | C19 H20 N3 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 575.296 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | [[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H20N3O12P3/c1-2-13-3-5-14(6-4-13)7-8-15-11-22(19(23)21-18(15)20)17-10-9-16(32-17)12-31-36(27,28)34-37(29,30)33-35(24,25)26/h1,3-6,11,16-17H,9-10,12H2,(H,27,28)(H,29,30)(H2,20,21,23)(H2,24,25,26)/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | PROFTMDIPXHDEG-DLBZAZTESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.370 | NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3CC[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
