THS
Summary
| Name: | THYMIDINE-5'-(DITHIO)PHOSPHATE |
| Formula: | C10 H15 N2 O6 P S2 |
| Formal charge: | 0 |
| Formula weight: | 354.34 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(dithiophosphono)]thymidine |
| OpenEye OEToolkits | 1.5.0 | 1-[(2R,4S,5R)-5-(bis-sulfanylphosphoryloxymethyl)-4-hydroxy-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(S)(S)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](S)(S)=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2C[CH](O)[CH](CO[P](S)(S)=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(S)S)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(S)S)O |
| InChI | InChI | 1.03 | InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | KMPXQZWMYQHTNT-XLPZGREQSA-N |
