KYW
Summary
| Name: | (N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP |
| Formula: | C19 H24 Cl N5 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 563.822 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[methyl-(phenylmethyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H24ClN5O9P2/c1-24(7-11-5-3-2-4-6-11)16-13-17(23-19(20)22-16)25(9-21-13)18-15(27)14(26)12(34-18)8-33-36(31,32)10-35(28,29)30/h2-6,9,12,14-15,18,26-27H,7-8,10H2,1H3,(H,31,32)(H2,28,29,30)/t12-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | NRCRRUYZIFHEBT-SCFUHWHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[C@@H]4O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]4O |
| SMILES | CACTVS | 3.385 | CN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[CH]4O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O |
