5GY
Summary
| Name: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fluoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| Formula: | C14 H22 F N4 O8 P2 S |
| Formal charge: | 1 |
| Formula weight: | 487.357 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fluoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 2.0.4 | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{R})-2-fluoranyl-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1c(cnc(C)n1)C[n+]2c(c(sc2C(O)CF)CCOP(=O)(O)OP(O)(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H21FN4O8P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)5-15)19(8)7-10-6-17-9(2)18-13(10)16/h6,11,20H,3-5,7H2,1-2H3,(H4-,16,17,18,21,22,23,24,25)/p+1/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | RCUDZGRKYWDHTO-LLVKDONJSA-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)CF)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)CF)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](CF)O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CF)O)CCOP(=O)(O)OP(=O)(O)O |
