B44
Summary
| Name: | N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate) |
| Formula: | C18 H24 N5 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 611.33 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.5.0 | [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)NCCc3ccccc3)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)n2cnc3c(NCCc4ccccc4)ncnc23 |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCCc4ccccc4)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H24N5O13P3/c24-14-12(8-33-38(29,30)36-39(31,32)35-37(26,27)28)34-18(15(14)25)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-25H,6-8H2,(H,29,30)(H,31,32)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | PSPRNONTFBJUDQ-SCFUHWHPSA-N |
