EN0
Summary
| Name: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| Formula: | C14 H21 F N4 O11 P3 S |
| Formal charge: | 1 |
| Formula weight: | 565.321 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(Z)-2-fluoro-1-hydroxy-2-phosphonoethenyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 1.9.2 | [(Z)-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1-fluoranyl-2-oxidanyl-ethenyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc2ncc(C[n+]1c(c(sc1/C(O)=C(\F)P(O)(O)=O)CCOP(=O)(O)OP(O)(=O)O)C)c(n2)N |
| InChI | InChI | 1.03 | InChI=1S/C14H20FN4O11P3S/c1-7-10(3-4-29-33(27,28)30-32(24,25)26)34-14(11(20)12(15)31(21,22)23)19(7)6-9-5-17-8(2)18-13(9)16/h5H,3-4,6H2,1-2H3,(H7-,16,17,18,20,21,22,23,24,25,26,27,28)/p+1 |
| InChIKey | InChI | 1.03 | PVRNEYSMVSDDAI-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2\C(O)=C(/F)[P](O)(O)=O)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2C(O)=C(F)[P](O)(O)=O)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)/C(=C(\F)/P(=O)(O)O)/O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=C(F)P(=O)(O)O)O)CCOP(=O)(O)OP(=O)(O)O |
