AKW
Summary
| Name: | [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid |
| Formula: | C21 H30 N10 O16 P3 S2 |
| Formal charge: | 1 |
| Formula weight: | 835.572 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H29N10O16P3S2/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(45-19)3-52-50(42,43)47-48(38,39)46-49(40,41)51-2-6-10(32)12(34)18(44-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6?,7-,10?,11-,12?,13-,18?,19-/m1/s1 |
| InChIKey | InChI | 1.03 | YZDSTSNLJBCGKH-KVTZQEPKSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[n+]1cn([C@@H]2O[C@H](CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)SCC3OC(C(O)C3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](O)[C@H]2O)c6NC(=NC(=O)c16)N |
| SMILES | CACTVS | 3.385 | C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)SCC3OC(C(O)C3O)n4cnc5C(=O)NC(=Nc45)N)[CH](O)[CH]2O)c6NC(=NC(=O)c16)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[n+]1cn(c2c1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CSP(=O)(O)OP(=O)(O)OP(=O)(O)SCC4[C@@H]([C@@H](C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C[n+]1cn(c2c1C(=O)N=C(N2)N)C3C(C(C(O3)CSP(=O)(O)OP(=O)(O)OP(=O)(O)SCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O |
