D7K
Summary
| Name: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| Formula: | C20 H28 N4 O11 P3 S |
| Formal charge: | 1 |
| Formula weight: | 625.443 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 1.5.0 | [(S)-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-(hydroxy-phosphonooxy-phosphoryl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-hydroxy-phenyl-methyl]-methoxy-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(OP(=O)(O)O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)(c3ccccc3)P(=O)(OC)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[P@@](O)(=O)[C@@](O)(c1ccccc1)c2sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(C)nc3N |
| SMILES | CACTVS | 3.341 | CO[P](O)(=O)[C](O)(c1ccccc1)c2sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]2Cc3cnc(C)nc3N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](c3ccccc3)(O)[P@@](=O)(O)OC)CCO[P@@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(c3ccccc3)(O)P(=O)(O)OC)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H27N4O11P3S/c1-13-17(9-10-34-38(31,32)35-37(28,29)30)39-19(24(13)12-15-11-22-14(2)23-18(15)21)20(25,36(26,27)33-3)16-7-5-4-6-8-16/h4-8,11,25H,9-10,12H2,1-3H3,(H5-,21,22,23,26,27,28,29,30,31,32)/p+1/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | NEEQBMRCDKRNBV-FQEVSTJZSA-O |
