8OX
Summary
| Name: | 6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one |
| Synonyms: | 8-oxoadenosine |
| Formula: | C10 H13 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 283.241 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-oxoadenosine |
| OpenEye OEToolkits | 1.7.0 | 6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2Nc1c(ncnc1N2C3OC(C(O)C3O)CO)N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)Nc12 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2N([CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)Nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3)CO)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H13N5O5/c11-7-4-8(13-2-12-7)15(10(19)14-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,14,19)(H2,11,12,13)/t3-,5-,6-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | UEHOMUNTZPIBIL-UUOKFMHZSA-N |
