XFC
Summary
| Name: | 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carbaldehyde |
| Formula: | C10 H13 F N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 353.198 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carbaldehyde |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{R},4~{S},5~{R})-5-(4-azanyl-5-methanoyl-2-oxidanylidene-pyrimidin-1-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(O)(O)(=O)OCC2OC(N1C=C(C(=NC1=O)N)C=O)C(C2O)F |
| InChI | InChI | 1.03 | InChI=1S/C10H13FN3O8P/c11-6-7(16)5(3-21-23(18,19)20)22-9(6)14-1-4(2-15)8(12)13-10(14)17/h1-2,5-7,9,16H,3H2,(H2,12,13,17)(H2,18,19,20)/t5-,6+,7-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | WSKADZNTLMTFQS-JVZYCSMKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1C=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1C=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F)N)C=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)F)N)C=O |
