91R
Summary
| Name: | [[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| Formula: | C14 H21 N2 O16 P3 |
| Formal charge: | 0 |
| Formula weight: | 566.242 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11-,12+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | JIVPAQSXWIKFCI-CIQGVGRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(cn(c1[N+](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@@H](CO)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(cn(c1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CCC(CO)O |
