A1IXW
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-6-propan-2-yl-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| Synonyms: | 6-isopropyl-UMP |
| Formula: | C12 H19 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 366.261 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-6-propan-2-yl-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H19N2O9P/c1-5(2)6-3-8(15)13-12(18)14(6)11-10(17)9(16)7(23-11)4-22-24(19,20)21/h3,5,7,9-11,16-17H,4H2,1-2H3,(H,13,15,18)(H2,19,20,21)/t7-,9-,10-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | FEZVCGKAYQTJKD-QCNRFFRDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | CC(C)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O |
