08Q
Summary
| Name: | 5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine |
| Formula: | C12 H20 N3 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 381.342 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine |
| OpenEye OEToolkits | 1.7.2 | [(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-N-(2-sulfanylethyl)phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS |
| InChI | InChI | 1.03 | InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10-/m0/s1 |
| InChIKey | InChI | 1.03 | NNHLQGCWACQGSN-AEJSXWLSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN([C@@H]2C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)NCCS)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)COP(=O)(NCCS)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NCCS)O)O |
