BQL
Summary
| Name: | [(2~{S})-2-azanyl-3-oxidanylidene-propyl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C12 H18 N3 O10 P |
| Formal charge: | 0 |
| Formula weight: | 395.259 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(2~{S})-2-azanyl-3-oxidanylidene-propyl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(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/C12H18N3O10P/c13-6(3-16)4-23-26(21,22)24-5-7-9(18)10(19)11(25-7)15-2-1-8(17)14-12(15)20/h1-3,6-7,9-11,18-19H,4-5,13H2,(H,21,22)(H,14,17,20)/t6-,7-,9-,10-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | DGKQNNIXYUXPCL-JBSYKWBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C=O |
| SMILES | CACTVS | 3.385 | N[CH](CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OC[C@@H](C=O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OCC(C=O)N)O)O |
