TD6
Summary
| Name: | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid |
| Formula: | C16 H25 N4 O10 P2 S |
| Formal charge: | 1 |
| Formula weight: | 527.403 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(O)c1sc(c(n1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H26N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,20-21H,3-6,8H2,1-2H3,(H,22,23)(H,27,28)(H2,17,18,19)(H2,24,25,26)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | RWCNVMPVYGBSHH-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@H](O)CCC(O)=O)c(N)n1 |
| SMILES | CACTVS | 3.370 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CCC(O)=O)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
