PFU
Summary
| Name: | (1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-5-O-phosphono-D-ribitol |
| Synonyms: | Pyrazofurin Monophosphate |
| Formula: | C9 H14 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 339.196 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-5-O-phosphono-D-ribitol |
| OpenEye OEToolkits | 1.7.0 | [(2R,3S,4R,5S)-5-(5-aminocarbonyl-4-hydroxy-1H-pyrazol-3-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c1c(O)c(nn1)C2OC(COP(=O)(O)O)C(O)C2O |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)c1[nH]nc([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1O |
| SMILES | CACTVS | 3.370 | NC(=O)c1[nH]nc([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C([C@@H]1[C@H]([C@H]([C@@H](O1)c2c(c([nH]n2)C(=O)N)O)O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C(C1C(C(C(O1)c2c(c([nH]n2)C(=O)N)O)O)O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H14N3O9P/c10-9(16)4-6(14)3(11-12-4)8-7(15)5(13)2(21-8)1-20-22(17,18)19/h2,5,7-8,13-15H,1H2,(H2,10,16)(H,11,12)(H2,17,18,19)/t2-,5-,7-,8+/m1/s1 |
| InChIKey | InChI | 1.03 | CUHDHRMGDRLFLH-FLLFQEBCSA-N |
