TQR
Summary
| Name: | 4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one |
| Formula: | C9 H13 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 259.282 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.06 | GAKJJSAXUFZQTL-XVFCMESISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N(C=C1)[CH]2S[CH](CO)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](S2)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=CN(C(=O)N=C1N)C2C(C(C(S2)CO)O)O |
