CVR
Summary
| Name: | Cyclic adenosine 5'-diphosphocarbocyclic ribose |
| Formula: | C16 H23 N5 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 539.328 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S,4R,5R,8S,10S,13R,14S,15R,16R,24E)-24-imino-7,9,11,25-tetraoxa-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(OCC5C(O)C(O)C(N1C(=[N@H])c2ncn(c2N=C1)C3OC(C(O)C3O)COP(=O)(O)O4)C5)O |
| InChI | InChI | 1.03 | InChI=1S/C16H23N5O12P2/c17-14-9-15-19-5-20(14)7-1-6(10(22)11(7)23)2-30-34(26,27)33-35(28,29)31-3-8-12(24)13(25)16(32-8)21(15)4-18-9/h4-8,10-13,16-17,22-25H,1-3H2,(H,26,27)(H,28,29)/b17-14+/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | WXTUXMLWWNQYJT-BKYLUIDASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1[C@@H](O)[C@H]2C[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]2C[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 | 1.7.6 | [H]/N=C/1\c2c3n(cn2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O[P@](=O)(OC[C@H]5C[C@@H](N1C=N3)[C@@H]([C@@H]5O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5CC(C(C5O)O)N(C2=N)C=N3)O)O)O)O |
