A23
Summary
| Name: | ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE |
| Formula: | C10 H13 N5 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 409.186 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2S,3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(1R,3S,5R,6R,8R)-6-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P1(OC2C(OC(C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[P@@](O)(=O)O[C@@H]34 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[P](O)(=O)O[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[P@@](=O)(O4)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O)OP(=O)(O4)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H13N5O9P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(23-26(19,20)24-7)4(22-10)1-21-25(16,17)18/h2-4,6-7,10H,1H2,(H,19,20)(H2,11,12,13)(H2,16,17,18)/t4-,6-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | HJMBCNJTGVMDOA-KQYNXXCUSA-N |
