S2N
Summary
| Name: | S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate |
| Formula: | C24 H47 N2 O9 P S |
| Formal charge: | 0 |
| Formula weight: | 570.677 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate |
| OpenEye OEToolkits | 1.5.0 | S-[2-[3-[[(2R)-2-hydroxy-4-(hydroxy-methoxy-phosphoryl)oxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxydodecanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC)CC(O)CCCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)OC |
| SMILES | CACTVS | 3.341 | CCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)OC)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OC)O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H47N2O9PS/c1-5-6-7-8-9-10-11-12-19(27)17-21(29)37-16-15-25-20(28)13-14-26-23(31)22(30)24(2,3)18-35-36(32,33)34-4/h19,22,27,30H,5-18H2,1-4H3,(H,25,28)(H,26,31)(H,32,33)/t19-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | RYLXPSVPJNKBKQ-KNQAVFIVSA-N |
