W1K
Summary
| Name: | 6-[4-[6-[2-[3-[[4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-5,5-dimethyl-6-oxidanylidene-hexyl]phenyl]-2,2-dimethyl-hexanoic acid |
| Formula: | C43 H68 N7 O19 P3 S |
| Formal charge: | 0 |
| Formula weight: | 1112.022 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-[4-[6-[2-[3-[[4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-5,5-dimethyl-6-oxidanylidene-hexyl]phenyl]-2,2-dimethyl-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C43H68N7O19P3S/c1-41(2,39(55)56)18-9-7-11-27-13-15-28(16-14-27)12-8-10-19-42(3,4)40(57)73-22-21-45-30(51)17-20-46-37(54)34(53)43(5,6)24-66-72(63,64)69-71(61,62)65-23-29-33(68-70(58,59)60)32(52)38(67-29)50-26-49-31-35(44)47-25-48-36(31)50/h13-16,25-26,29,32-34,38,52-53H,7-12,17-24H2,1-6H3,(H,45,51)(H,46,54)(H,55,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t29-,32-,33-,34?,38-/m1/s1 |
| InChIKey | InChI | 1.06 | TWFKXKHWAYIPPV-IJQVEXFUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)CCCCc4ccc(CCCCC(C)(C)C(O)=O)cc4 |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)CCCCc4ccc(CCCCC(C)(C)C(O)=O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(CCCCc1ccc(cc1)CCCCC(C)(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(CCCCc1ccc(cc1)CCCCC(C)(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O)C(=O)O |
