AUJ
Summary
| Name: | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
| Formula: | C14 H23 N4 O10 P2 S |
| Formal charge: | 1 |
| Formula weight: | 501.366 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1S)-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H23N4O10P2S/c1-8-11(4-5-26-30(24,25)28-29(21,22)23)31-13(14(3,19)27-20)18(8)7-10-6-16-9(2)17-12(10)15/h6,19-20H,4-5,7H2,1-3H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | IMARWCCDLODQKU-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(Cn2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)OO)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(Cn2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)OO)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)[C@@](C)(O)OO |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)C(C)(O)OO |
