AHZ
Summary
| Name: | ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID |
| Formula: | C17 H19 N6 O12 P2 S |
| Formal charge: | -3 |
| Formula weight: | 593.378 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[({[2-(2-carboxylato-4-methyl-1,3-thiazol-5-yl)ethoxy]phosphinato}oxy)phosphinato]adenosine |
| OpenEye OEToolkits | 1.5.0 | 5-[2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxyethyl]-4-methyl-1,3-thiazole-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C([O-])c1nc(c(s1)CCOP([O-])(=O)OP([O-])(=O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C |
| InChI | InChI | 1.03 | InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | VGXBGQACJQRWLV-LKGUXBDMSA-K |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C([O-])=O |
| SMILES | CACTVS | 3.385 | Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.5 | Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
