2BU
Summary
| Name: | (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE MONO PHOSPHORIC ACID |
| Formula: | C14 H22 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 435.326 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-N-[(2R,3S)-2,3,4-trihydroxybutyl]adenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-[6-[[(2R,3S)-2,3,4-trihydroxybutyl]amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCC(O)C(O)CO)CC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H](O)[C@H](O)CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.341 | OC[CH](O)[CH](O)CNc1ncnc2n(cnc12)[CH]3C[CH](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)O)NC[C@H]([C@H](CO)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)NCC(C(CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H22N5O9P/c20-3-9(23)8(22)2-15-13-12-14(17-5-16-13)19(6-18-12)11-1-7(21)10(28-11)4-27-29(24,25)26/h5-11,20-23H,1-4H2,(H,15,16,17)(H2,24,25,26)/t7-,8+,9-,10+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | AIFKZZYQDFSUSI-OGBGREFGSA-N |
