OOB
Summary
Name: | 5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine |
Formula: | C17 H18 N5 O8 P |
Formal charge: | 0 |
Formula weight: | 451.327 Da |
Component type: | RNA OH 5 prime terminus |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine |
OpenEye OEToolkits | 1.9.2 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] benzoate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(=O)(OP(=O)(O)OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 |
InChIKey | InChI | 1.03 | PTJTVELTWZMHPG-XNIJJKJLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4ccccc4)[C@@H](O)[C@H]3O |
SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4ccccc4)[CH](O)[CH]3O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |