CXR
Summary
| Name: | CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE |
| Synonyms: | CYCLIC ADP-RIBOSE |
| Formula: | C15 H21 N5 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 541.3 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4S,5R,8S,10R,13R,14S,15R,16R,24E)-24-imino-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-triene-3,4,8,10,14,15-hexol 8,10-dioxide (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P4(OCC5OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C(O)C3O)COP(=O)(O)O4)C(O)C5O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)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(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/b16-12+/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | BQOHYSXSASDCEA-JDDYZZJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45 |
| SMILES | CACTVS | 3.370 | O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=N)[N]2C=Nc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C/1\c2c3n(cn2)C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(N1C=N3)O5)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(O5)N(C2=N)C=N3)O)O)O)O)O)O |
