X5T
Summary
| Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| Formula: | C37 H49 N9 O16 P2 |
| Formal charge: | 0 |
| Formula weight: | 937.783 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]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H49N9O16P2/c1-44-25-8-3-19(11-23(25)24(12-28(44)47)43-21-4-6-22(7-5-21)57-10-9-56-2)20-13-42-46(14-20)37-33(51)31(49)27(61-37)16-59-64(54,55)62-63(52,53)58-15-26-30(48)32(50)36(60-26)45-18-41-29-34(38)39-17-40-35(29)45/h3,8,11-14,17-18,21-22,26-27,30-33,36-37,43,48-51H,4-7,9-10,15-16H2,1-2H3,(H,52,53)(H,54,55)(H2,38,39,40)/t21-,22-,26-,27-,30-,31-,32-,33-,36-,37-/m1/s1 |
| InChIKey | InChI | 1.06 | WTFSRMVUMGMJHZ-YDMLZLAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCO[C@@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4)[C@@H]5O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O |
| SMILES | CACTVS | 3.385 | COCCO[CH]1CC[CH](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4)[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[CH](O)[CH]5O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)c4cnn(c4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)c4cnn(c4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O |
