MZU
Summary
| Name: | 4-azanyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-1~{H}-pyrazole-5-carboxylic acid |
| Formula: | C9 H14 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 339.196 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-azanyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-1~{H}-pyrazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C9H14N3O9P/c10-3-4(11-12-5(3)9(15)16)8-7(14)6(13)2(21-8)1-20-22(17,18)19/h2,6-8,13-14H,1,10H2,(H,11,12)(H,15,16)(H2,17,18,19)/t2-,6-,7-,8+/m1/s1 |
| InChIKey | InChI | 1.06 | KFBPDQGSYVBBLS-UOQNBVRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1c([nH]nc1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(O)=O |
| SMILES | CACTVS | 3.385 | Nc1c([nH]nc1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@H]([C@H]([C@@H](O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O)O |
