A1AEK
Summary
| Name: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| Formula: | C13 H21 N4 O8 P2 S |
| Formal charge: | 1 |
| Formula weight: | 455.34 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-(hydroxymethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCc1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N |
| InChI | InChI | 1.06 | InChI=1S/C13H20N4O8P2S/c1-8-11(3-4-24-27(22,23)25-26(19,20)21)28-12(7-18)17(8)6-10-5-15-9(2)16-13(10)14/h5,18H,3-4,6-7H2,1-2H3,(H4-,14,15,16,19,20,21,22,23)/p+1 |
| InChIKey | InChI | 1.06 | DKVWQSZJFWOHFA-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2CO)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2CO)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)CO)CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)CO)CCOP(=O)(O)OP(=O)(O)O |
