TSF
Summary
| Name: | 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 DIFLUOROPENTANE-1-PHOSPHATE |
| Formula: | C15 H23 F2 N4 O10 P |
| Formal charge: | 0 |
| Formula weight: | 488.334 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-deoxy-1-[7-(5,5-difluoro-5-phosphonopentyl)-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl]-D-arabinitol |
| OpenEye OEToolkits | 1.5.0 | [1,1-difluoro-5-[2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]pentyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(P(=O)(O)O)CCCCN2C=1C(=O)NC(=O)NC=1N(C2=O)CC(O)C(O)C(O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)N(CCCCC(F)(F)[P](O)(O)=O)C2=C1NC(=O)NC2=O |
| SMILES | CACTVS | 3.341 | OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCCC(F)(F)[P](O)(O)=O)C2=C1NC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@H]([C@@H](CO)O)O)O)CC(F)(F)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)CC(F)(F)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H23F2N4O10P/c16-15(17,32(29,30)31)3-1-2-4-20-9-11(18-13(27)19-12(9)26)21(14(20)28)5-7(23)10(25)8(24)6-22/h7-8,10,22-25H,1-6H2,(H2,29,30,31)(H2,18,19,26,27)/t7-,8-,10+/m1/s1 |
| InChIKey | InChI | 1.03 | ZBEBHCIQAVPUSI-MRTMQBJTSA-N |
