8PA
Summary
| Name: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium |
| Formula: | C20 H26 N5 O8 P2 S |
| Formal charge: | 1 |
| Formula weight: | 558.462 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 1.5.0 | 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-[(E,1S)-1-hydroxy-3-pyridin-3-yl-prop-2-enyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)\C=C\c3cccnc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(C[n+]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[C@@H](O)\C=C\c3cccnc3)c(N)n1 |
| SMILES | CACTVS | 3.341 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)C=Cc3cccnc3)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](\C=C\c3cccnc3)O)CCO[P@](=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C=Cc3cccnc3)O)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H25N5O8P2S/c1-13-18(7-9-32-35(30,31)33-34(27,28)29)36-20(17(26)6-5-15-4-3-8-22-10-15)25(13)12-16-11-23-14(2)24-19(16)21/h3-6,8,10-11,17,26H,7,9,12H2,1-2H3,(H4-,21,23,24,27,28,29,30,31)/p+1/b6-5+/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | HUCLASQGRJZNFE-RTRPANQVSA-O |
