A1BBC
Summary
| Name: | 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione |
| Formula: | C10 H14 F N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 356.198 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-[5-(hydroxymethyl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1OC(N2C=C(CO)C(=O)NC2=O)C(F)C1O |
| InChI | InChI | 1.06 | InChI=1S/C10H14FN2O9P/c11-6-7(15)5(3-21-23(18,19)20)22-9(6)13-1-4(2-14)8(16)12-10(13)17/h1,5-7,9,14-15H,2-3H2,(H,12,16,17)(H2,18,19,20)/t5-,6+,7-,9-/m1/s1 |
| InChIKey | InChI | 1.06 | MCTFWHKMGAFQIE-JVZYCSMKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | OCC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)F)CO |
