TDW
Summary
| Name: | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(1S)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
| Formula: | C14 H23 N4 O8 P2 S |
| Formal charge: | 1 |
| Formula weight: | 469.367 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1S)-1-hydroxyethyl]-4-methyl-1,3lambda~5~-thiazol-5-yl}ethyl trihydrogen diphosphate |
| OpenEye OEToolkits | 1.7.6 | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(1S)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OCCc1sc(C(O)C)n(c1C)Cc2cnc(nc2N)C |
| InChI | InChI | 1.03 | InChI=1S/C14H24N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,18-19H,4-5,7H2,1-3H3,(H,23,24)(H2,15,16,17)(H2,20,21,22)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | WHPLAPKWYDKPQH-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N |
| SMILES | CACTVS | 3.370 | C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](C)O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O |
