94Q
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] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate |
| Synonyms: | Myristoyl-CoA analogue X10 |
| Formula: | C35 H56 N9 O17 P3 S |
| Formal charge: | 0 |
| Formula weight: | 999.856 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{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] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H56N9O17P3S/c1-4-5-14-35(42-43-35)15-11-9-7-6-8-10-12-25(46)65-18-17-37-24(45)13-16-38-32(49)29(48)34(2,3)20-58-64(55,56)61-63(53,54)57-19-23-28(60-62(50,51)52)27(47)33(59-23)44-22-41-26-30(36)39-21-40-31(26)44/h1,21-23,27-29,33,47-48H,5-20H2,2-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t23-,27-,28-,29-,33-/m1/s1 |
| InChIKey | InChI | 1.03 | MSSDNISEPWMHOQ-CUJMRACVSA-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)CCCCCCCCC4(CCC#C)N=N4 |
| 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)CCCCCCCCC4(CCC#C)N=N4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | 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)CCCCCCCCC4(N=N4)CCC#C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | 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)CCCCCCCCC4(N=N4)CCC#C)O |
