8CW
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(~{S})-azanyl-[[(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl]oxy]-oxidanyl-methyl] hydrogen phosphate |
| Formula: | C37 H49 Cl N7 O14 P |
| Formal charge: | 0 |
| Formula weight: | 882.25 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(~{S})-azanyl-[[(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl]oxy]-oxidanyl-methyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C37H49ClN7O14P/c1-18-7-6-8-25(54-4)24(47)13-26(20(3)10-19(2)23(46)14-29(48)44-22-11-21(9-18)12-27(55-5)30(22)38)58-37(40,51)59-60(52,53)56-15-28-32(49)33(50)36(57-28)45-17-43-31-34(39)41-16-42-35(31)45/h6-8,10-12,16-17,20,23,25-26,28,32-33,36,46,49-51H,9,13-15,40H2,1-5H3,(H,44,48)(H,52,53)(H2,39,41,42)/b8-6+,18-7+,19-10+/t20-,23-,25+,26-,28+,32+,33+,36+,37-/m0/s1 |
| InChIKey | InChI | 1.03 | QLSIIXOKLGYKPW-VYDMNOPCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1/C=C/C=C(\C)Cc2cc(NC(=O)C[C@H](O)C(=C/[C@H](C)[C@H](CC1=O)O[C@](N)(O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)/C)c(Cl)c(OC)c2 |
| SMILES | CACTVS | 3.385 | CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C[CH](C)[CH](CC1=O)O[C](N)(O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C)c(Cl)c(OC)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1/C=C(/[C@H](CC(=O)Nc2cc(cc(c2Cl)OC)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1O[C@](N)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)OC)/C)O)\C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C=C(C(CC(=O)Nc2cc(cc(c2Cl)OC)CC(=CC=CC(C(=O)CC1OC(N)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)OC)C)O)C |
