XTF
Summary
| Name: | [(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
| Formula: | C12 H16 F N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 350.237 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.6 | [(1R,4R,5S,6R)-5-fluoranyl-4-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-oxidanyl-cyclohex-2-en-1-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)C(F)C2O |
| InChI | InChI | 1.03 | InChI=1S/C12H16FN2O7P/c1-6-4-15(12(18)14-11(6)17)8-3-2-7(10(16)9(8)13)5-22-23(19,20)21/h2-4,7-10,16H,5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9+,10-/m1/s1 |
| InChIKey | InChI | 1.03 | SCEMIIMDMHPBIC-DOLQZWNJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN([C@@H]2C=C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2F)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC1=CN([CH]2C=C[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@@H]2C=C[C@@H]([C@H]([C@H]2F)O)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2C=CC(C(C2F)O)COP(=O)(O)O |
