A1EV8
Summary
| Name: | ~{S}-[2-[3-[[(2~{S})-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]ethyl] 4-(1~{H}-indol-3-yl)butanethioate |
| Formula: | C33 H47 N8 O17 P3 S |
| Formal charge: | 0 |
| Formula weight: | 952.756 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{S}-[2-[3-[[(2~{S})-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]ethyl] 4-(1~{H}-indol-3-yl)butanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H47N8O17P3S/c1-33(2,28(45)31(46)36-11-10-23(42)35-12-13-62-24(43)9-5-6-19-14-37-21-8-4-3-7-20(19)21)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)41-18-40-25-29(34)38-17-39-30(25)41/h3-4,7-8,14,17-18,22,26-28,32,37,44-45H,5-6,9-13,15-16H2,1-2H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,38,39)(H2,47,48,49)/t22-,26-,27-,28-,32-/m1/s1 |
| InChIKey | InChI | 1.06 | FCGFQQWOZXZBGQ-PMKKPJPWSA-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@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCc4c[nH]c5ccccc45 |
| 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)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCc4c[nH]c5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CCCc4c[nH]c5c4cccc5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCc4c[nH]c5c4cccc5)O |
