TXJ
Summary
| Name: | [(2S)-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid |
| Formula: | C8 H16 N3 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 439.147 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C8H16N3O12P3/c9-7-1-2-11(8(13)10-7)3-6(4-12)21-5-24(14,15)22-26(19,20)23-25(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H,19,20)(H2,9,10,13)(H2,16,17,18)/t6-/m0/s1 |
| InChIKey | InChI | 1.06 | FBSIEHDOPYOBJD-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C[C@@H](CO)OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C[CH](CO)OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O |
