L5R
Summary
| Name: | [(2R,3S,5R)-5-[(1R,6R)-3,5-bis(oxidanylidene)-8-phenyl-6-(2-phenylethynyl)-2,4-diazabicyclo[4.2.0]oct-7-en-2-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| Formula: | C25 H23 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 510.432 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-5-[(1~{R},6~{R})-3,5-bis(oxidanylidene)-8-phenyl-6-(2-phenylethynyl)-2,4-diazabicyclo[4.2.0]oct-7-en-2-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H23N2O8P/c28-19-13-21(35-20(19)15-34-36(31,32)33)27-22-18(17-9-5-2-6-10-17)14-25(22,23(29)26-24(27)30)12-11-16-7-3-1-4-8-16/h1-10,14,19-22,28H,13,15H2,(H,26,29,30)(H2,31,32,33)/t19-,20+,21+,22+,25-/m0/s1 |
| InChIKey | InChI | 1.06 | XLEZPOFLRQLYTH-UDCDXJBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2[C@@H]3C(=C[C@]3(C#Cc4ccccc4)C(=O)NC2=O)c5ccccc5 |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2[CH]3C(=C[C]3(C#Cc4ccccc4)C(=O)NC2=O)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C#C[C@]23C=C([C@H]2N(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C#CC23C=C(C2N(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)O)O)c5ccccc5 |
