2TP
Summary
| Name: | 2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN DIPHOSPHATE |
| Formula: | C12 H19 N4 O8 P2 S |
| Formal charge: | 1 |
| Formula weight: | 441.314 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 1.5.0 | 2-[3-[[4-(hydroxyamino)-2-methyl-pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)NO |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(NO)n1 |
| SMILES | CACTVS | 3.341 | Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(NO)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2NO)C)CCO[P@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2NO)C)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H18N4O8P2S/c1-8-11(3-4-23-26(21,22)24-25(18,19)20)27-7-16(8)6-10-5-13-9(2)14-12(10)15-17/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21,22)/p+1 |
| InChIKey | InChI | 1.03 | YVLOFEOVSMJZTD-UHFFFAOYSA-O |
