8EO
Summary
| Name: | 2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
| Formula: | C12 H21 N4 O7 P2 S |
| Formal charge: | 1 |
| Formula weight: | 427.33 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[(5~{S})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,3-4,6-7H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | FAOXQWUECSMMCY-NSHDSACASA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(C[N+]2=C(C)[C@H](CCO[P](O)(=O)O[P](O)(O)=O)SC2)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(C[N+]2=C(C)[CH](CCO[P](O)(=O)O[P](O)(O)=O)SC2)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ncc(c(n1)N)C[N+]2=C([C@@H](SC2)CCOP(=O)(O)OP(=O)(O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ncc(c(n1)N)C[N+]2=C(C(SC2)CCOP(=O)(O)OP(=O)(O)O)C |
