ATR
Summary
| Name: | 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE |
| Formula: | C10 H16 N5 O13 P3 |
| Formal charge: | 0 |
| Formula weight: | 507.181 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | adenosine 2'-(dihydrogen phosphate) 5'-(trihydrogen diphosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | YPTPYQSAVGGMFN-KQYNXXCUSA-N |
