KD9
Summary
| Name: | 3'-O-(4-benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate) |
| Formula: | C24 H24 N5 O15 P3 |
| Formal charge: | 0 |
| Formula weight: | 715.393 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-O-(4-benzoylbenzoyl)adenosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl] 4-(phenylcarbonyl)benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccccc1)c1ccc(cc1)C(=O)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O |
| InChI | InChI | 1.06 | InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1 |
| InChIKey | InChI | 1.06 | AWJJLYZBWRIBCZ-UGTJMOTHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](OC(=O)c4ccc(cc4)C(=O)c5ccccc5)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](OC(=O)c4ccc(cc4)C(=O)c5ccccc5)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)OC3C(OC(C3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
