A1LX0
Summary
| Name: | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(~{R})-cyclobutyl(oxidanyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
| Formula: | C17 H27 N4 O8 P2 S |
| Formal charge: | 1 |
| Formula weight: | 509.431 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(~{R})-cyclobutyl(oxidanyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H26N4O8P2S/c1-10-14(6-7-28-31(26,27)29-30(23,24)25)32-17(15(22)12-4-3-5-12)21(10)9-13-8-19-11(2)20-16(13)18/h8,12,15,22H,3-7,9H2,1-2H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | FVAVQECWBZFMTG-OAHLLOKOSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)C3CCC3)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)C3CCC3)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](C3CCC3)O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C3CCC3)O)CCOP(=O)(O)OP(=O)(O)O |
