VMI
Summary
| Name: | [(S)-1-[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-oxidanyl-ethyl]-butoxy-phosphinic acid |
| Formula: | C18 H32 N4 O11 P3 S |
| Formal charge: | 1 |
| Formula weight: | 605.453 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{S})-1-[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-oxidanyl-ethyl]-butoxy-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H31N4O11P3S/c1-5-6-8-31-34(24,25)18(4,23)17-22(11-14-10-20-13(3)21-16(14)19)12(2)15(37-17)7-9-32-36(29,30)33-35(26,27)28/h10,23H,5-9,11H2,1-4H3,(H5-,19,20,21,24,25,26,27,28,29,30)/p+1/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | KQPODQFTFSEDTF-SFHVURJKSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCO[P](O)(=O)[C@](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N |
| SMILES | CACTVS | 3.385 | CCCCO[P](O)(=O)[C](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCOP(=O)([C@@](C)(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCOP(=O)(C(C)(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O)O |
