A2U
S-Ethyl-CoA
| Created: | 2023-07-17 |
| Last modified: | 2024-04-17 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 90 |
| Chiral Atom Count | 5 |
| Bond Count | 92 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | S-Ethyl-CoA |
| Systematic Name (OpenEye OEToolkits) | [[(2~{R},3~{S},4~{R},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-(2-ethylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate |
| Formula | C23 H40 N7 O16 P3 S |
| Molecular Weight | 795.587 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
| Canonical SMILES | CACTVS | 3.385 | CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
| InChI | InChI | 1.06 | InChI=1S/C23H40N7O16P3S/c1-4-50-8-7-25-14(31)5-6-26-21(34)18(33)23(2,3)10-43-49(40,41)46-48(38,39)42-9-13-17(45-47(35,36)37)16(32)22(44-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,32-33H,4-10H2,1-3H3,(H,25,31)(H,26,34)(H,38,39)(H,40,41)(H2,24,27,28)(H2,35,36,37)/t13-,16-,17-,18+,22+/m1/s1 |
| InChIKey | InChI | 1.06 | YGTAAWZKDDQUQN-RJFKWGFDSA-N |
