IUP
Summary
| Name: | 5-(HYDRO)PEROXOISOURATE |
| Formula: | C5 H4 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 200.109 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-5-hydroperoxy-5,7-dihydro-1H-purine-2,6,8(3H)-trione |
| OpenEye OEToolkits | 1.7.6 | (5S)-5-(dioxidanyl)-3,7-dihydropurine-2,6,8-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2N=C1NC(=O)NC(=O)C1(OO)N2 |
| InChI | InChI | 1.03 | InChI=1S/C5H4N4O5/c10-2-5(14-13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | XHKXPKDICPOLRC-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OO[C@@]12NC(=O)N=C1NC(=O)NC2=O |
| SMILES | CACTVS | 3.385 | OO[C]12NC(=O)N=C1NC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C12=NC(=O)N[C@]1(C(=O)NC(=O)N2)OO |
| SMILES | OpenEye OEToolkits | 1.7.6 | C12=NC(=O)NC1(C(=O)NC(=O)N2)OO |
