SDL
Summary
| Name: | 2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione |
| Synonyms: | Loxoribine |
| Formula: | C13 H17 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 339.304 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | 2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | VDCRFBBZFHHYGT-IOSLPCCCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC2=C(N(CC=C)C(=O)N2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=NC2=C(N(CC=C)C(=O)N2[CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O |
