A7R
Summary
| Name: | [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C20 H28 N5 O15 P2 |
| Formal charge: | 1 |
| Formula weight: | 640.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [[(2~{S},3~{S},4~{R},5~{S})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H27N5O15P2/c21-12-3-5-25(20(31)23-12)19-16(29)14(27)11(39-19)8-37-42(34,35)40-41(32,33)36-7-10-13(26)15(28)18(38-10)24-4-1-2-9(6-24)17(22)30/h1-6,10-11,13-16,18-19,26-29H,7-8H2,(H5-,21,22,23,30,31,32,33,34,35)/p+1/t10-,11-,13+,14+,15+,16+,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | CRWNYXSXULHVKY-JKHXZYGESA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1ccc[n+](c1)[C@H]2O[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c[n+](c1)[C@@H]2[C@@H]([C@@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@H]([C@H]([C@H](O3)N4C=CC(=NC4=O)N)O)O)O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O)O)O)C(=O)N |
