2TU
Summary
| Name: | 1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one |
| Synonyms: | 2-thiouridine |
| Formula: | C9 H12 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 260.267 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one |
| OpenEye OEToolkits | 1.7.2 | 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-sulfanylidene-pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(=S)N(C=C1)C2OC(C(O)C2O)CO |
| InChI | InChI | 1.03 | InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | GJTBSTBJLVYKAU-XVFCMESISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=S |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=S |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C1=CN(C(=S)NC1=O)C2C(C(C(O2)CO)O)O |
