TYM
Summary
| Name: | TRYPTOPHANYL-5'AMP |
| Formula: | C21 H24 N7 O8 P |
| Formal charge: | 0 |
| Formula weight: | 533.431 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(R)-{[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.5.0 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc5c4ccccc4nc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45 |
| SMILES | CACTVS | 3.341 | N[CH](Cc1c[nH]c2ccccc12)C(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c[nH]2)CC(C(=O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | IFQVDHDRFCKAAW-SQIXAUHQSA-N |
