AD2
Summary
| Name: | 2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE |
| Formula: | C10 H15 N5 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 411.202 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxyadenosine 3',5'-bis(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3OP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(24-26(19,20)21)6(23-7)2-22-25(16,17)18/h3-7H,1-2H2,(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | GOZKRKUVKAXOEP-RRKCRQDMSA-N |
