A1EZF
Summary
| Name: | Adenosine 5'-diphosphate-cyclo[N7:1'']-ribose |
| Synonyms: | N7-cADPR |
| Formula: | C15 H23 N5 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 543.316 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H23N5O13P2/c16-12-7-13(18-3-17-12)20-4-19(7)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(20)32-6/h3,5-6,8-11,14-15,21-24H,1-2,4H2,(H,25,26)(H,27,28)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 |
| InChIKey | InChI | 1.06 | YTHNJUITAOGVDA-KEOHHSTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2[N@@]3C[N@@]([C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H]3[C@H](O)[C@@H]5O)[C@@H](O)[C@H]4O)c12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2[N]3C[N]([CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]3[CH](O)[CH]5O)[CH](O)[CH]4O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)N3CN2[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H]3O5)O)O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)N3CN2C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C3O5)O)O)O)O)O)O)N |
