XDS
Summary
| Name: | (5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione |
| Formula: | C6 H6 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 214.136 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-5-hydroperoxy-9-methyl-5,7-dihydro-1H-purine-2,6,8(9H)-trione |
| OpenEye OEToolkits | 1.7.6 | (5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2N=C1N(C(=O)NC1(OO)C(=O)N2)C |
| InChI | InChI | 1.03 | InChI=1S/C6H6N4O5/c1-10-2-6(15-14,9-5(10)13)3(11)8-4(12)7-2/h14H,1H3,(H,9,13)(H,8,11,12)/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | JQXTWGOGXIASQD-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N[C@@]2(OO)C(=O)NC(=O)N=C12 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N[C]2(OO)C(=O)NC(=O)N=C12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1C2=NC(=O)NC(=O)[C@@]2(NC1=O)OO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN1C2=NC(=O)NC(=O)C2(NC1=O)OO |
