A1AAN
Summary
| Name: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-[(S)-(2-{1-[(1R)-1-carboxy-2-phenylethyl]-1H-1,2,3-triazol-4-yl}ethoxy)(hydroxy)phosphoryl]-1-hydroxyethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| Formula: | C27 H37 N7 O13 P3 S |
| Formal charge: | 1 |
| Formula weight: | 792.608 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-[(S)-(2-{1-[(1R)-1-carboxy-2-phenylethyl]-1H-1,2,3-triazol-4-yl}ethoxy)(hydroxy)phosphoryl]-1-hydroxyethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[4-[2-[[(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]-oxidanyl-phosphoryl]oxyethyl]-1,2,3-triazol-1-yl]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(=O)(OCCc1cn(nn1)C(Cc1ccccc1)C(=O)O)C(C)(O)c1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N |
| InChI | InChI | 1.06 | InChI=1S/C27H36N7O13P3S/c1-17-23(10-12-46-50(43,44)47-49(40,41)42)51-26(33(17)15-20-14-29-18(2)30-24(20)28)27(3,37)48(38,39)45-11-9-21-16-34(32-31-21)22(25(35)36)13-19-7-5-4-6-8-19/h4-8,14,16,22,37H,9-13,15H2,1-3H3,(H6-,28,29,30,35,36,38,39,40,41,42,43,44)/p+1/t22-,27+/m1/s1 |
| InChIKey | InChI | 1.06 | SNCWGRJABBQATK-AMGIVPHBSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)[P](O)(=O)OCCc3cn(nn3)[C@H](Cc4ccccc4)C(O)=O)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)[P](O)(=O)OCCc3cn(nn3)[CH](Cc4ccccc4)C(O)=O)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)P(=O)(O)OCCc3cn(nn3)[C@H](Cc4ccccc4)C(=O)O)CCOP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)(O)P(=O)(O)OCCc3cn(nn3)C(Cc4ccccc4)C(=O)O)CCOP(=O)(O)OP(=O)(O)O |
