T1G
Summary
| Name: | (2S,3S)-3-HYDROXY-2-METHYLBUTANOYL-COA |
| Formula: | C26 H40 N7 O18 P3 S |
| Formal charge: | -4 |
| Formula weight: | 863.618 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.2 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-2,2-dimethyl-4-[[3-[2-[(2S,3S)-2-methyl-3-oxidanyl-butanoyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | PEKYNTFSOBAABV-LQUDNSJZSA-J |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](O)[C@H](C)C(=O)SCCNC(=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 |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](C)C(=O)SCCNC(=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_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[C@@H]([C@H](C)O)C(=O)SCCNC(=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 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C(C)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])O |
